REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gqd_1_A DATA FIRST_RESID 4 DATA SEQUENCE NKRVVITGMG ALSPIGNDVK TTWENALKGV NGIDKITRID TEPYSVHLAG DATA SEQUENCE ELKNFNIEDH IDKKEARRMD RFTQYAIVAA REAVKDAQLD INENTADRIG DATA SEQUENCE VWIGSGIGGM ETFEIAHKQL MDKGPRRVSP FFVPMLIPDM ATGQVSIDLG DATA SEQUENCE AKGPNGATVT ACATGTNSIG EAFKIVQRGD ADAMITGGTE APITHMAIAG DATA SEQUENCE FSASRALSTN DDIETACRPF QEGRDGFVMG EGAGILVIES LESAQARGAN DATA SEQUENCE IYAEIVGYGT TGDAYHITAP APEGEGGSRA MQAAMDDAGI EPKDVQYLNA DATA SEQUENCE HGTSTPVGDL NEVKAIKNTF GEAAKHLKVS STKSMTGHLL GATGGIEAIF DATA SEQUENCE SALSIKDSKV APTIHAVTPD PECDLDIVPN EAQDLDITYA MSNSLGFGGH DATA SEQUENCE NAVLVFKKFE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.513 175.510 0.005 0.000 1.280 4 N CA 0.000 53.041 53.050 -0.014 0.000 0.885 4 N CB 0.000 38.477 38.487 -0.016 0.000 1.341 5 K N 2.270 122.670 120.400 0.000 0.000 2.258 5 K HA 0.263 4.574 4.320 -0.014 0.000 0.264 5 K C 0.071 176.708 176.600 0.061 0.000 1.007 5 K CA -0.165 56.137 56.287 0.025 0.000 0.941 5 K CB 1.253 33.761 32.500 0.014 0.000 0.966 5 K HN 0.396 nan 8.250 nan 0.000 0.480 6 R N 0.790 121.341 120.500 0.084 0.000 2.390 6 R HA 0.286 4.618 4.340 -0.014 0.000 0.291 6 R C -0.436 175.938 176.300 0.123 0.000 1.070 6 R CA -0.617 55.558 56.100 0.125 0.000 1.014 6 R CB 0.948 31.326 30.300 0.130 0.000 1.007 6 R HN 0.297 nan 8.270 nan 0.000 0.466 7 V N 4.445 124.465 119.914 0.177 0.000 2.417 7 V HA 0.343 4.455 4.120 -0.014 0.000 0.291 7 V C 0.017 176.154 176.094 0.073 0.000 1.024 7 V CA -0.725 61.669 62.300 0.157 0.000 0.861 7 V CB 1.581 33.609 31.823 0.341 0.000 0.985 7 V HN 0.588 nan 8.190 nan 0.000 0.436 8 V N 3.042 122.968 119.914 0.021 0.000 2.864 8 V HA 0.684 4.795 4.120 -0.014 0.000 0.314 8 V C -0.442 175.652 176.094 -0.000 0.000 1.073 8 V CA -0.969 61.315 62.300 -0.027 0.000 0.956 8 V CB 2.129 33.857 31.823 -0.158 0.000 1.023 8 V HN 0.641 nan 8.190 nan 0.000 0.435 9 I N 3.409 123.998 120.570 0.031 0.000 2.312 9 I HA 0.371 4.532 4.170 -0.014 0.000 0.291 9 I C 1.308 177.504 176.117 0.131 0.000 1.031 9 I CA 0.166 61.515 61.300 0.081 0.000 1.293 9 I CB 1.845 39.902 38.000 0.095 0.000 1.403 9 I HN 0.990 nan 8.210 nan 0.000 0.484 10 T N 0.807 115.426 114.554 0.108 0.000 2.985 10 T HA 0.348 4.689 4.350 -0.014 0.000 0.254 10 T C 0.590 175.406 174.700 0.194 0.000 1.021 10 T CA -0.151 61.999 62.100 0.083 0.000 0.957 10 T CB 0.541 69.406 68.868 -0.005 0.000 1.047 10 T HN 0.651 nan 8.240 nan 0.000 0.511 11 G N 0.620 109.550 108.800 0.216 0.000 2.718 11 G HA2 0.673 4.625 3.960 -0.014 0.000 0.295 11 G HA3 0.673 4.625 3.960 -0.014 0.000 0.295 11 G C -1.650 173.264 174.900 0.024 0.000 1.421 11 G CA -1.070 44.144 45.100 0.191 0.000 0.902 11 G HN 0.261 nan 8.290 nan 0.000 0.501 12 M N 0.198 119.771 119.600 -0.046 0.000 2.484 12 M HA 0.657 5.129 4.480 -0.014 0.000 0.289 12 M C -0.228 176.011 176.300 -0.101 0.000 1.206 12 M CA -0.640 54.556 55.300 -0.173 0.000 0.892 12 M CB 3.064 35.426 32.600 -0.396 0.000 1.712 12 M HN 0.817 nan 8.290 nan 0.000 0.462 13 G N 1.085 109.820 108.800 -0.108 0.000 2.701 13 G HA2 0.874 4.826 3.960 -0.014 0.000 0.300 13 G HA3 0.874 4.826 3.960 -0.014 0.000 0.300 13 G C -2.088 172.746 174.900 -0.110 0.000 1.410 13 G CA -0.562 44.490 45.100 -0.080 0.000 1.014 13 G HN 0.898 nan 8.290 nan 0.000 0.509 14 A N 1.647 124.402 122.820 -0.108 0.000 2.520 14 A HA 0.823 5.134 4.320 -0.014 0.000 0.298 14 A C -1.398 176.098 177.584 -0.146 0.000 1.051 14 A CA -0.514 51.440 52.037 -0.137 0.000 0.690 14 A CB 1.458 20.358 19.000 -0.166 0.000 1.281 14 A HN 0.769 nan 8.150 nan 0.000 0.402 15 L N 2.365 123.465 121.223 -0.204 0.000 2.372 15 L HA 0.685 5.016 4.340 -0.014 0.000 0.274 15 L C 0.128 176.828 176.870 -0.285 0.000 0.988 15 L CA -0.352 54.303 54.840 -0.309 0.000 0.833 15 L CB 2.018 43.748 42.059 -0.548 0.000 1.236 15 L HN 0.949 nan 8.230 nan 0.000 0.410 16 S N 2.330 117.905 115.700 -0.209 0.000 2.661 16 S HA 0.621 5.083 4.470 -0.014 0.000 0.285 16 S C -2.542 171.997 174.600 -0.101 0.000 1.138 16 S CA -1.318 56.803 58.200 -0.132 0.000 0.855 16 S CB 2.224 65.398 63.200 -0.044 0.000 1.136 16 S HN 0.266 nan 8.310 nan 0.000 0.484 17 P HA 0.117 nan 4.420 nan 0.000 0.225 17 P C 0.835 178.138 177.300 0.005 0.000 1.148 17 P CA 0.772 63.859 63.100 -0.021 0.000 0.779 17 P CB -0.327 31.378 31.700 0.008 0.000 0.780 18 I N -5.596 114.988 120.570 0.024 0.000 3.762 18 I HA 0.647 4.809 4.170 -0.014 0.000 0.333 18 I C 0.103 176.246 176.117 0.043 0.000 1.566 18 I CA -0.530 60.792 61.300 0.038 0.000 1.129 18 I CB 0.390 38.424 38.000 0.056 0.000 1.218 18 I HN -0.183 nan 8.210 nan 0.000 0.456 19 G N 1.175 109.988 108.800 0.021 0.000 2.351 19 G HA2 0.005 3.957 3.960 -0.014 0.000 0.296 19 G HA3 0.005 3.957 3.960 -0.014 0.000 0.296 19 G C -0.995 173.901 174.900 -0.007 0.000 1.685 19 G CA -0.699 44.417 45.100 0.027 0.000 0.936 19 G HN 0.036 nan 8.290 nan 0.000 0.714 20 N N 0.570 119.282 118.700 0.021 0.000 2.276 20 N HA 0.242 4.974 4.740 -0.014 0.000 0.212 20 N C -0.240 175.287 175.510 0.029 0.000 1.127 20 N CA 0.757 53.818 53.050 0.019 0.000 0.834 20 N CB 0.560 39.135 38.487 0.147 0.000 1.014 20 N HN 0.886 nan 8.380 nan 0.000 0.491 21 D N -4.070 116.343 120.400 0.021 0.000 2.671 21 D HA 0.103 4.734 4.640 -0.014 0.000 0.273 21 D C 0.732 177.047 176.300 0.026 0.000 1.264 21 D CA -0.742 53.272 54.000 0.022 0.000 0.788 21 D CB 0.752 41.585 40.800 0.055 0.000 1.324 21 D HN -0.283 nan 8.370 nan 0.000 0.424 22 V N 0.162 120.085 119.914 0.015 0.000 2.255 22 V HA -0.234 3.877 4.120 -0.014 0.000 0.247 22 V C 2.086 178.252 176.094 0.120 0.000 1.051 22 V CA 2.173 64.483 62.300 0.017 0.000 1.018 22 V CB -0.664 31.131 31.823 -0.047 0.000 0.641 22 V HN 0.551 nan 8.190 nan 0.000 0.445 23 K N -0.199 120.279 120.400 0.129 0.000 2.217 23 K HA -0.049 4.262 4.320 -0.014 0.000 0.202 23 K C 2.127 178.825 176.600 0.162 0.000 1.051 23 K CA 1.242 57.644 56.287 0.192 0.000 0.952 23 K CB -0.724 31.872 32.500 0.160 0.000 0.736 23 K HN 0.558 nan 8.250 nan 0.000 0.453 24 T N 0.001 114.622 114.554 0.113 0.000 2.643 24 T HA -0.147 4.194 4.350 -0.014 0.000 0.264 24 T C 1.770 176.536 174.700 0.110 0.000 1.045 24 T CA 1.986 64.138 62.100 0.086 0.000 1.155 24 T CB -0.594 68.314 68.868 0.066 0.000 0.863 24 T HN 0.225 nan 8.240 nan 0.000 0.420 25 T N 0.820 115.457 114.554 0.139 0.000 2.665 25 T HA -0.167 4.174 4.350 -0.014 0.000 0.268 25 T C 1.500 176.408 174.700 0.347 0.000 1.035 25 T CA 1.414 63.635 62.100 0.202 0.000 1.151 25 T CB -0.456 68.510 68.868 0.163 0.000 0.862 25 T HN 0.560 nan 8.240 nan 0.000 0.438 26 W N 1.592 122.980 121.300 0.146 0.000 2.379 26 W HA -0.101 4.548 4.660 -0.018 0.000 0.307 26 W C 2.156 178.701 176.519 0.042 0.000 1.200 26 W CA 0.991 58.427 57.345 0.152 0.000 1.297 26 W CB -0.067 29.462 29.460 0.115 0.000 1.140 26 W HN 0.381 nan 8.180 nan 0.000 0.507 27 E N 0.331 120.503 120.200 -0.046 0.000 2.058 27 E HA -0.263 4.078 4.350 -0.014 0.000 0.194 27 E C 1.782 178.260 176.600 -0.204 0.000 0.997 27 E CA 1.393 57.669 56.400 -0.206 0.000 0.801 27 E CB -0.478 29.183 29.700 -0.064 0.000 0.746 27 E HN 0.196 nan 8.360 nan 0.000 0.450 28 N N 0.524 119.171 118.700 -0.088 0.000 2.205 28 N HA -0.143 4.589 4.740 -0.014 0.000 0.186 28 N C 1.564 176.994 175.510 -0.133 0.000 1.015 28 N CA 1.157 54.159 53.050 -0.079 0.000 0.862 28 N CB -0.235 38.245 38.487 -0.013 0.000 0.986 28 N HN 0.142 nan 8.380 nan 0.000 0.429 29 A N 0.578 123.297 122.820 -0.168 0.000 1.969 29 A HA 0.011 4.322 4.320 -0.014 0.000 0.218 29 A C 2.169 179.506 177.584 -0.413 0.000 1.169 29 A CA 0.700 52.571 52.037 -0.276 0.000 0.635 29 A CB -0.396 18.410 19.000 -0.323 0.000 0.810 29 A HN 0.228 nan 8.150 nan 0.000 0.445 30 L N -1.144 119.760 121.223 -0.532 0.000 2.492 30 L HA 0.018 4.350 4.340 -0.014 0.000 0.223 30 L C 1.540 178.228 176.870 -0.303 0.000 1.132 30 L CA 0.663 55.202 54.840 -0.503 0.000 0.850 30 L CB -0.163 41.507 42.059 -0.649 0.000 0.966 30 L HN 0.317 nan 8.230 nan 0.000 0.454 31 K N 0.222 120.479 120.400 -0.240 0.000 2.372 31 K HA 0.195 4.506 4.320 -0.014 0.000 0.200 31 K C 0.959 177.477 176.600 -0.136 0.000 1.022 31 K CA 0.498 56.688 56.287 -0.161 0.000 1.125 31 K CB 0.716 33.141 32.500 -0.125 0.000 0.855 31 K HN 0.252 nan 8.250 nan 0.000 0.524 32 G N 2.238 110.942 108.800 -0.161 0.000 2.273 32 G HA2 -0.238 3.713 3.960 -0.014 0.000 0.280 32 G HA3 -0.238 3.713 3.960 -0.014 0.000 0.280 32 G C 0.217 175.047 174.900 -0.118 0.000 1.047 32 G CA 0.053 45.066 45.100 -0.145 0.000 0.869 32 G HN 0.115 nan 8.290 nan 0.000 0.502 33 V N 0.322 120.177 119.914 -0.099 0.000 2.843 33 V HA 0.247 4.359 4.120 -0.014 0.000 0.305 33 V C 0.903 176.964 176.094 -0.055 0.000 1.065 33 V CA -0.477 61.786 62.300 -0.060 0.000 1.116 33 V CB 1.559 33.358 31.823 -0.040 0.000 0.968 33 V HN 0.518 nan 8.190 nan 0.000 0.487 34 N N 2.417 121.102 118.700 -0.025 0.000 2.425 34 N HA 0.294 5.026 4.740 -0.014 0.000 0.268 34 N C 0.734 176.257 175.510 0.022 0.000 0.991 34 N CA 0.283 53.332 53.050 -0.002 0.000 0.931 34 N CB 1.900 40.416 38.487 0.049 0.000 1.130 34 N HN 0.777 nan 8.380 nan 0.000 0.493 35 G N 3.446 112.262 108.800 0.027 0.000 2.744 35 G HA2 0.074 4.026 3.960 -0.014 0.000 0.211 35 G HA3 0.074 4.026 3.960 -0.014 0.000 0.211 35 G C 0.808 175.734 174.900 0.042 0.000 1.146 35 G CA 0.023 45.143 45.100 0.033 0.000 0.787 35 G HN 0.537 nan 8.290 nan 0.000 0.534 36 I N 1.287 121.891 120.570 0.057 0.000 2.529 36 I HA 0.454 4.615 4.170 -0.014 0.000 0.284 36 I C -0.403 175.748 176.117 0.057 0.000 1.082 36 I CA -0.221 61.116 61.300 0.062 0.000 1.406 36 I CB 0.905 38.954 38.000 0.082 0.000 1.405 36 I HN -0.030 nan 8.210 nan 0.000 0.548 37 D N 3.190 123.620 120.400 0.050 0.000 2.725 37 D HA 0.223 4.855 4.640 -0.014 0.000 0.292 37 D C -0.944 175.386 176.300 0.050 0.000 1.288 37 D CA -0.698 53.330 54.000 0.048 0.000 0.784 37 D CB 1.425 42.251 40.800 0.043 0.000 1.308 37 D HN 0.283 nan 8.370 nan 0.000 0.429 38 K N 0.989 121.421 120.400 0.052 0.000 2.511 38 K HA 0.142 4.453 4.320 -0.014 0.000 0.280 38 K C -0.056 176.579 176.600 0.058 0.000 1.008 38 K CA 0.318 56.642 56.287 0.063 0.000 1.050 38 K CB 0.226 32.757 32.500 0.051 0.000 0.889 38 K HN 0.309 nan 8.250 nan 0.000 0.484 39 I N 3.189 123.799 120.570 0.067 0.000 2.598 39 I HA -0.130 4.032 4.170 -0.014 0.000 0.284 39 I C 1.643 177.790 176.117 0.051 0.000 1.140 39 I CA 0.529 61.858 61.300 0.048 0.000 1.420 39 I CB 0.708 38.728 38.000 0.032 0.000 1.387 39 I HN 0.781 nan 8.210 nan 0.000 0.553 40 T N 2.094 116.675 114.554 0.044 0.000 2.990 40 T HA 0.084 4.425 4.350 -0.014 0.000 0.249 40 T C 1.782 176.508 174.700 0.043 0.000 1.039 40 T CA -0.185 61.943 62.100 0.046 0.000 1.036 40 T CB 0.024 68.921 68.868 0.048 0.000 0.994 40 T HN 0.524 nan 8.240 nan 0.000 0.489 41 R N 1.237 121.757 120.500 0.032 0.000 2.092 41 R HA 0.199 4.531 4.340 -0.014 0.000 0.231 41 R C 0.654 176.950 176.300 -0.007 0.000 1.119 41 R CA 0.941 57.054 56.100 0.023 0.000 0.970 41 R CB -0.183 30.130 30.300 0.021 0.000 0.864 41 R HN 0.669 nan 8.270 nan 0.000 0.440 42 I N -3.353 117.198 120.570 -0.032 0.000 2.934 42 I HA 0.358 4.519 4.170 -0.014 0.000 0.306 42 I C -1.107 175.056 176.117 0.076 0.000 1.110 42 I CA -1.240 60.026 61.300 -0.057 0.000 1.019 42 I CB 1.768 39.557 38.000 -0.353 0.000 1.227 42 I HN -0.287 nan 8.210 nan 0.000 0.434 43 D N 3.033 123.552 120.400 0.198 0.000 2.344 43 D HA 0.117 4.748 4.640 -0.014 0.000 0.253 43 D C 0.937 177.452 176.300 0.358 0.000 1.255 43 D CA -0.007 54.137 54.000 0.240 0.000 0.894 43 D CB 1.058 41.996 40.800 0.229 0.000 1.067 43 D HN 0.740 nan 8.370 nan 0.000 0.492 44 T N 0.369 115.115 114.554 0.320 0.000 3.272 44 T HA -0.014 4.328 4.350 -0.014 0.000 0.250 44 T C 1.349 176.365 174.700 0.526 0.000 1.082 44 T CA -0.296 62.107 62.100 0.505 0.000 0.968 44 T CB 0.250 69.377 68.868 0.431 0.000 1.015 44 T HN 0.491 nan 8.240 nan 0.000 0.563 45 E N 2.845 123.226 120.200 0.301 0.000 2.048 45 E HA -0.154 4.188 4.350 -0.014 0.000 0.202 45 E C -0.549 176.120 176.600 0.114 0.000 1.021 45 E CA 1.547 58.044 56.400 0.162 0.000 0.825 45 E CB -0.827 28.924 29.700 0.086 0.000 0.756 45 E HN 0.472 nan 8.360 nan 0.000 0.454 46 P HA 0.015 nan 4.420 nan 0.000 0.249 46 P C -0.514 176.572 177.300 -0.356 0.000 1.241 46 P CA 0.457 63.409 63.100 -0.246 0.000 0.781 46 P CB -0.274 31.181 31.700 -0.409 0.000 1.088 47 Y N -0.043 120.326 120.300 0.115 0.000 2.618 47 Y HA 0.321 4.863 4.550 -0.014 0.000 0.326 47 Y C 2.012 177.900 175.900 -0.020 0.000 1.168 47 Y CA -0.579 57.541 58.100 0.034 0.000 1.269 47 Y CB 0.689 39.145 38.460 -0.005 0.000 1.388 47 Y HN -0.233 nan 8.280 nan 0.000 0.528 48 S N -1.676 114.041 115.700 0.027 0.000 2.540 48 S HA 0.262 4.723 4.470 -0.014 0.000 0.222 48 S C -0.307 174.056 174.600 -0.395 0.000 1.008 48 S CA -0.246 57.888 58.200 -0.109 0.000 0.939 48 S CB -0.197 62.996 63.200 -0.011 0.000 0.865 48 S HN 0.215 nan 8.310 nan 0.000 0.499 49 V N 3.287 122.933 119.914 -0.447 0.000 2.398 49 V HA 0.464 4.575 4.120 -0.014 0.000 0.286 49 V C 0.147 175.893 176.094 -0.579 0.000 1.026 49 V CA -0.622 61.424 62.300 -0.422 0.000 0.868 49 V CB 1.064 32.756 31.823 -0.218 0.000 0.982 49 V HN 0.458 nan 8.190 nan 0.000 0.443 50 H N 3.868 122.950 119.070 0.020 0.000 3.233 50 H HA 0.413 4.960 4.556 -0.014 0.000 0.263 50 H C -0.345 174.987 175.328 0.008 0.000 1.168 50 H CA -0.067 55.995 56.048 0.024 0.000 1.159 50 H CB 1.034 30.821 29.762 0.042 0.000 1.593 50 H HN 0.366 nan 8.280 nan 0.000 0.580 51 L N 1.257 122.510 121.223 0.051 0.000 2.346 51 L HA 0.772 5.103 4.340 -0.014 0.000 0.276 51 L C -0.223 176.652 176.870 0.008 0.000 1.006 51 L CA -0.877 53.986 54.840 0.039 0.000 0.817 51 L CB 2.146 44.228 42.059 0.039 0.000 1.272 51 L HN 0.064 nan 8.230 nan 0.000 0.421 52 A N 1.264 124.097 122.820 0.021 0.000 2.612 52 A HA 0.696 5.008 4.320 -0.014 0.000 0.293 52 A C -0.315 177.289 177.584 0.032 0.000 1.075 52 A CA -0.349 51.699 52.037 0.018 0.000 0.680 52 A CB 1.562 20.563 19.000 0.002 0.000 1.279 52 A HN 0.745 nan 8.150 nan 0.000 0.411 53 G N 1.145 109.967 108.800 0.036 0.000 2.915 53 G HA2 0.484 4.436 3.960 -0.014 0.000 0.298 53 G HA3 0.484 4.436 3.960 -0.014 0.000 0.298 53 G C -0.182 174.729 174.900 0.018 0.000 0.837 53 G CA -0.111 45.009 45.100 0.033 0.000 1.752 53 G HN 0.667 nan 8.290 nan 0.000 0.526 54 E N 1.038 121.249 120.200 0.019 0.000 2.318 54 E HA 0.275 4.616 4.350 -0.014 0.000 0.265 54 E C 0.200 176.790 176.600 -0.017 0.000 1.069 54 E CA -0.574 55.834 56.400 0.013 0.000 0.893 54 E CB 1.691 31.413 29.700 0.035 0.000 1.076 54 E HN 0.315 nan 8.360 nan 0.000 0.414 55 L N 2.194 123.379 121.223 -0.064 0.000 2.453 55 L HA 0.127 4.459 4.340 -0.014 0.000 0.272 55 L C 0.305 177.182 176.870 0.012 0.000 1.182 55 L CA 0.364 55.139 54.840 -0.108 0.000 0.858 55 L CB -0.001 41.869 42.059 -0.315 0.000 1.120 55 L HN 0.289 nan 8.230 nan 0.000 0.474 56 K N 3.233 123.651 120.400 0.030 0.000 2.185 56 K HA 0.257 4.568 4.320 -0.014 0.000 0.269 56 K C -0.246 176.416 176.600 0.104 0.000 0.987 56 K CA -0.667 55.659 56.287 0.065 0.000 0.865 56 K CB 0.966 33.493 32.500 0.044 0.000 1.090 56 K HN 0.563 nan 8.250 nan 0.000 0.450 57 N N 1.855 120.620 118.700 0.108 0.000 2.738 57 N HA -0.254 4.478 4.740 -0.014 0.000 0.249 57 N C -1.152 174.456 175.510 0.163 0.000 1.047 57 N CA 0.830 53.942 53.050 0.104 0.000 0.707 57 N CB -1.299 37.231 38.487 0.071 0.000 0.937 57 N HN 0.419 nan 8.380 nan 0.000 0.545 58 F N 1.180 121.149 119.950 0.032 0.000 2.402 58 F HA 0.477 4.996 4.527 -0.014 0.000 0.355 58 F C -0.174 175.673 175.800 0.078 0.000 1.123 58 F CA -1.132 56.900 58.000 0.054 0.000 1.021 58 F CB 0.973 39.980 39.000 0.011 0.000 1.160 58 F HN -0.059 nan 8.300 nan 0.000 0.451 59 N N 6.195 124.536 118.700 -0.600 0.000 2.443 59 N HA 0.181 4.912 4.740 -0.014 0.000 0.269 59 N C 0.568 175.674 175.510 -0.674 0.000 0.985 59 N CA -0.417 52.348 53.050 -0.476 0.000 0.921 59 N CB 1.258 39.602 38.487 -0.240 0.000 1.195 59 N HN 0.792 nan 8.380 nan 0.000 0.492 60 I N 3.361 123.641 120.570 -0.482 0.000 2.454 60 I HA -0.097 4.065 4.170 -0.014 0.000 0.254 60 I C 1.397 177.468 176.117 -0.077 0.000 1.156 60 I CA 1.570 62.753 61.300 -0.195 0.000 1.433 60 I CB 0.053 38.090 38.000 0.061 0.000 1.082 60 I HN 0.640 nan 8.210 nan 0.000 0.432 61 E N 0.008 120.135 120.200 -0.121 0.000 2.418 61 E HA -0.167 4.175 4.350 -0.014 0.000 0.197 61 E C 1.258 177.770 176.600 -0.146 0.000 1.026 61 E CA 0.709 57.051 56.400 -0.097 0.000 0.862 61 E CB -0.084 29.568 29.700 -0.080 0.000 0.799 61 E HN 0.533 nan 8.360 nan 0.000 0.518 62 D N -0.183 120.059 120.400 -0.262 0.000 2.264 62 D HA -0.107 4.524 4.640 -0.014 0.000 0.208 62 D C 1.487 177.502 176.300 -0.476 0.000 0.966 62 D CA 1.050 54.808 54.000 -0.402 0.000 0.864 62 D CB 0.082 40.533 40.800 -0.582 0.000 0.933 62 D HN 0.405 nan 8.370 nan 0.000 0.499 63 H N -1.021 117.999 119.070 -0.083 0.000 2.501 63 H HA 0.317 4.864 4.556 -0.014 0.000 0.281 63 H C 0.760 176.077 175.328 -0.018 0.000 0.988 63 H CA 0.305 56.337 56.048 -0.028 0.000 1.232 63 H CB 1.697 31.468 29.762 0.015 0.000 1.455 63 H HN 0.053 nan 8.280 nan 0.000 0.501 64 I N 1.073 121.694 120.570 0.085 0.000 2.686 64 I HA 0.136 4.298 4.170 -0.014 0.000 0.295 64 I C -0.561 175.555 176.117 -0.002 0.000 1.114 64 I CA -1.062 60.261 61.300 0.038 0.000 1.038 64 I CB 2.839 40.863 38.000 0.040 0.000 1.238 64 I HN -0.127 nan 8.210 nan 0.000 0.420 65 D N 3.211 123.603 120.400 -0.013 0.000 2.449 65 D HA -0.041 4.591 4.640 -0.014 0.000 0.236 65 D C 1.192 177.474 176.300 -0.031 0.000 1.149 65 D CA 0.442 54.428 54.000 -0.025 0.000 0.878 65 D CB 1.136 41.921 40.800 -0.025 0.000 1.198 65 D HN 0.569 nan 8.370 nan 0.000 0.446 66 K N 2.464 122.844 120.400 -0.034 0.000 2.032 66 K HA -0.243 4.069 4.320 -0.014 0.000 0.209 66 K C 1.890 178.461 176.600 -0.050 0.000 1.048 66 K CA 1.627 57.893 56.287 -0.036 0.000 0.927 66 K CB -0.008 32.473 32.500 -0.030 0.000 0.712 66 K HN 0.511 nan 8.250 nan 0.000 0.441 67 K N 0.421 120.789 120.400 -0.053 0.000 2.103 67 K HA -0.189 4.123 4.320 -0.014 0.000 0.207 67 K C 1.125 177.659 176.600 -0.110 0.000 1.048 67 K CA 1.659 57.900 56.287 -0.076 0.000 0.930 67 K CB -0.151 32.315 32.500 -0.058 0.000 0.716 67 K HN 0.166 nan 8.250 nan 0.000 0.444 68 E N 0.127 120.277 120.200 -0.084 0.000 2.338 68 E HA 0.166 4.508 4.350 -0.014 0.000 0.231 68 E C -0.069 176.485 176.600 -0.078 0.000 1.231 68 E CA -0.072 56.274 56.400 -0.090 0.000 1.490 68 E CB 0.471 30.136 29.700 -0.058 0.000 1.360 68 E HN 0.496 nan 8.360 nan 0.000 0.435 69 A N 0.493 123.262 122.820 -0.086 0.000 1.827 69 A HA 0.113 4.425 4.320 -0.014 0.000 0.196 69 A C 1.668 179.208 177.584 -0.073 0.000 1.833 69 A CA -0.316 51.684 52.037 -0.062 0.000 1.363 69 A CB 0.225 19.209 19.000 -0.028 0.000 1.439 69 A HN 0.100 nan 8.150 nan 0.000 0.391 70 R N 0.812 121.261 120.500 -0.086 0.000 2.249 70 R HA -0.003 4.328 4.340 -0.014 0.000 0.230 70 R C 0.774 176.998 176.300 -0.127 0.000 1.121 70 R CA 0.963 57.013 56.100 -0.084 0.000 0.997 70 R CB -0.330 29.919 30.300 -0.085 0.000 0.867 70 R HN 0.475 nan 8.270 nan 0.000 0.465 71 R N -0.376 120.004 120.500 -0.201 0.000 2.466 71 R HA 0.308 4.640 4.340 -0.014 0.000 0.279 71 R C 0.069 176.288 176.300 -0.136 0.000 0.976 71 R CA 0.040 55.982 56.100 -0.264 0.000 1.081 71 R CB 0.427 30.422 30.300 -0.508 0.000 1.215 71 R HN -0.005 nan 8.270 nan 0.000 0.546 72 M N 0.162 119.699 119.600 -0.105 0.000 2.327 72 M HA 0.215 4.686 4.480 -0.014 0.000 0.298 72 M C -0.912 175.329 176.300 -0.099 0.000 1.065 72 M CA -0.763 54.465 55.300 -0.120 0.000 0.916 72 M CB 2.505 35.021 32.600 -0.140 0.000 1.630 72 M HN -0.057 nan 8.290 nan 0.000 0.442 73 D N 1.923 122.257 120.400 -0.110 0.000 2.362 73 D HA 0.136 4.767 4.640 -0.014 0.000 0.242 73 D C 0.768 176.965 176.300 -0.172 0.000 1.132 73 D CA 0.244 54.220 54.000 -0.039 0.000 0.907 73 D CB 1.258 42.159 40.800 0.168 0.000 1.195 73 D HN 0.634 nan 8.370 nan 0.000 0.429 74 R N 1.389 121.801 120.500 -0.148 0.000 2.119 74 R HA -0.232 4.100 4.340 -0.014 0.000 0.246 74 R C 2.229 178.103 176.300 -0.710 0.000 1.146 74 R CA 2.033 57.878 56.100 -0.425 0.000 0.962 74 R CB -0.529 29.534 30.300 -0.394 0.000 0.863 74 R HN 0.608 nan 8.270 nan 0.000 0.442 75 F N 0.320 119.996 119.950 -0.457 0.000 2.216 75 F HA -0.101 4.417 4.527 -0.015 0.000 0.300 75 F C 1.867 177.546 175.800 -0.202 0.000 1.085 75 F CA 1.372 59.175 58.000 -0.327 0.000 1.326 75 F CB -0.876 38.028 39.000 -0.160 0.000 1.027 75 F HN -0.230 nan 8.300 nan 0.000 0.497 76 T N 0.163 114.067 114.554 -1.084 0.000 2.896 76 T HA -0.115 4.226 4.350 -0.014 0.000 0.263 76 T C 1.779 176.273 174.700 -0.344 0.000 1.050 76 T CA 1.360 62.990 62.100 -0.782 0.000 1.140 76 T CB -0.273 68.129 68.868 -0.776 0.000 0.877 76 T HN 0.418 nan 8.240 nan 0.000 0.457 77 Q N -0.074 119.557 119.800 -0.283 0.000 2.096 77 Q HA -0.142 4.189 4.340 -0.014 0.000 0.204 77 Q C 2.063 178.127 176.000 0.106 0.000 0.982 77 Q CA 1.532 57.299 55.803 -0.059 0.000 0.850 77 Q CB -0.274 28.472 28.738 0.013 0.000 0.901 77 Q HN 0.546 nan 8.270 nan 0.000 0.422 78 Y N -0.143 120.109 120.300 -0.080 0.000 2.242 78 Y HA -0.097 4.445 4.550 -0.013 0.000 0.291 78 Y C 2.365 178.198 175.900 -0.112 0.000 1.137 78 Y CA 0.584 58.606 58.100 -0.129 0.000 1.181 78 Y CB -1.166 37.207 38.460 -0.144 0.000 0.989 78 Y HN 0.125 nan 8.280 nan 0.000 0.527 79 A N 0.369 123.221 122.820 0.052 0.000 1.902 79 A HA -0.139 4.172 4.320 -0.014 0.000 0.217 79 A C 2.393 179.966 177.584 -0.018 0.000 1.181 79 A CA 1.558 53.596 52.037 0.000 0.000 0.623 79 A CB -1.061 17.916 19.000 -0.038 0.000 0.818 79 A HN 0.406 nan 8.150 nan 0.000 0.443 80 I N -0.344 120.207 120.570 -0.030 0.000 2.179 80 I HA -0.228 3.933 4.170 -0.014 0.000 0.242 80 I C 2.353 178.464 176.117 -0.009 0.000 1.088 80 I CA 1.323 62.610 61.300 -0.021 0.000 1.357 80 I CB -0.283 37.702 38.000 -0.025 0.000 1.051 80 I HN 0.167 nan 8.210 nan 0.000 0.409 81 V N 0.913 120.820 119.914 -0.010 0.000 2.343 81 V HA -0.261 3.850 4.120 -0.014 0.000 0.247 81 V C 2.610 178.668 176.094 -0.061 0.000 1.051 81 V CA 1.947 64.207 62.300 -0.066 0.000 1.036 81 V CB -0.951 30.774 31.823 -0.163 0.000 0.654 81 V HN 0.490 nan 8.190 nan 0.000 0.451 82 A N -0.191 122.598 122.820 -0.052 0.000 1.929 82 A HA 0.059 4.371 4.320 -0.014 0.000 0.216 82 A C 2.393 179.958 177.584 -0.031 0.000 1.176 82 A CA 1.637 53.642 52.037 -0.054 0.000 0.628 82 A CB -0.600 18.363 19.000 -0.063 0.000 0.816 82 A HN 0.526 nan 8.150 nan 0.000 0.444 83 A N -0.014 122.795 122.820 -0.018 0.000 1.898 83 A HA -0.131 4.181 4.320 -0.014 0.000 0.216 83 A C 2.223 179.807 177.584 0.001 0.000 1.181 83 A CA 1.440 53.473 52.037 -0.007 0.000 0.620 83 A CB -0.454 18.544 19.000 -0.003 0.000 0.819 83 A HN 0.519 nan 8.150 nan 0.000 0.442 84 R N -0.634 119.869 120.500 0.004 0.000 2.083 84 R HA -0.175 4.157 4.340 -0.014 0.000 0.237 84 R C 2.334 178.647 176.300 0.021 0.000 1.137 84 R CA 1.625 57.736 56.100 0.017 0.000 0.951 84 R CB -0.326 29.991 30.300 0.029 0.000 0.851 84 R HN 0.764 nan 8.270 nan 0.000 0.434 85 E N 0.309 120.517 120.200 0.015 0.000 2.085 85 E HA -0.206 4.136 4.350 -0.014 0.000 0.194 85 E C 1.883 178.493 176.600 0.018 0.000 0.994 85 E CA 1.287 57.699 56.400 0.019 0.000 0.801 85 E CB -0.021 29.683 29.700 0.006 0.000 0.743 85 E HN 0.384 nan 8.360 nan 0.000 0.453 86 A N 0.388 123.211 122.820 0.005 0.000 1.930 86 A HA -0.101 4.211 4.320 -0.014 0.000 0.217 86 A C 2.362 179.961 177.584 0.026 0.000 1.175 86 A CA 1.194 53.236 52.037 0.010 0.000 0.627 86 A CB -0.432 18.563 19.000 -0.009 0.000 0.815 86 A HN 0.216 nan 8.150 nan 0.000 0.443 87 V N -0.021 119.906 119.914 0.022 0.000 2.379 87 V HA -0.229 3.883 4.120 -0.014 0.000 0.245 87 V C 2.431 178.540 176.094 0.025 0.000 1.044 87 V CA 2.206 64.520 62.300 0.023 0.000 1.036 87 V CB -0.610 31.224 31.823 0.019 0.000 0.664 87 V HN 0.523 nan 8.190 nan 0.000 0.453 88 K N -0.103 120.314 120.400 0.027 0.000 2.032 88 K HA -0.271 4.041 4.320 -0.014 0.000 0.209 88 K C 2.005 178.624 176.600 0.032 0.000 1.048 88 K CA 2.081 58.385 56.287 0.029 0.000 0.927 88 K CB -0.353 32.167 32.500 0.034 0.000 0.712 88 K HN 0.450 nan 8.250 nan 0.000 0.441 89 D N 0.194 120.620 120.400 0.045 0.000 2.117 89 D HA -0.129 4.503 4.640 -0.014 0.000 0.197 89 D C 1.556 177.888 176.300 0.054 0.000 0.987 89 D CA 1.459 55.498 54.000 0.065 0.000 0.829 89 D CB 0.016 40.878 40.800 0.104 0.000 0.961 89 D HN 0.219 nan 8.370 nan 0.000 0.460 90 A N -0.457 122.393 122.820 0.050 0.000 2.119 90 A HA 0.008 4.319 4.320 -0.014 0.000 0.216 90 A C 0.881 178.468 177.584 0.006 0.000 1.152 90 A CA 0.790 52.844 52.037 0.028 0.000 0.708 90 A CB -0.299 18.721 19.000 0.035 0.000 0.805 90 A HN 0.366 nan 8.150 nan 0.000 0.460 91 Q N -2.087 117.720 119.800 0.011 0.000 2.475 91 Q HA -0.205 4.126 4.340 -0.014 0.000 0.280 91 Q C -0.452 175.551 176.000 0.004 0.000 1.234 91 Q CA 0.430 56.236 55.803 0.006 0.000 0.873 91 Q CB -2.012 26.725 28.738 -0.002 0.000 1.256 91 Q HN 0.522 nan 8.270 nan 0.000 0.475 92 L N 1.653 122.882 121.223 0.009 0.000 2.418 92 L HA 0.159 4.490 4.340 -0.014 0.000 0.274 92 L C 0.022 176.898 176.870 0.009 0.000 1.135 92 L CA 0.600 55.444 54.840 0.008 0.000 0.870 92 L CB 0.746 42.813 42.059 0.013 0.000 1.154 92 L HN 0.008 nan 8.230 nan 0.000 0.462 93 D N 5.578 125.982 120.400 0.006 0.000 2.347 93 D HA 0.244 4.876 4.640 -0.014 0.000 0.235 93 D C -0.463 175.842 176.300 0.008 0.000 1.149 93 D CA -0.026 53.978 54.000 0.007 0.000 0.850 93 D CB 0.404 41.207 40.800 0.005 0.000 1.061 93 D HN 0.432 nan 8.370 nan 0.000 0.487 94 I N 4.458 125.034 120.570 0.010 0.000 2.306 94 I HA 0.257 4.418 4.170 -0.014 0.000 0.288 94 I C 0.094 176.216 176.117 0.009 0.000 1.036 94 I CA -0.609 60.697 61.300 0.011 0.000 1.221 94 I CB 0.331 38.338 38.000 0.012 0.000 1.385 94 I HN 0.343 nan 8.210 nan 0.000 0.472 95 N N 3.413 122.119 118.700 0.009 0.000 3.157 95 N HA 0.268 5.000 4.740 -0.014 0.000 0.291 95 N C 0.410 175.924 175.510 0.008 0.000 1.515 95 N CA -0.809 52.246 53.050 0.008 0.000 0.807 95 N CB 0.640 39.131 38.487 0.007 0.000 1.672 95 N HN 0.125 nan 8.380 nan 0.000 0.592 96 E N -0.362 119.842 120.200 0.007 0.000 2.171 96 E HA -0.166 4.176 4.350 -0.014 0.000 0.197 96 E C 0.424 177.028 176.600 0.007 0.000 0.997 96 E CA 1.236 57.641 56.400 0.007 0.000 0.810 96 E CB -0.296 29.408 29.700 0.006 0.000 0.738 96 E HN 0.490 nan 8.360 nan 0.000 0.467 97 N N -0.432 118.272 118.700 0.007 0.000 2.354 97 N HA -0.070 4.661 4.740 -0.014 0.000 0.179 97 N C 1.868 177.382 175.510 0.007 0.000 1.021 97 N CA 1.641 54.694 53.050 0.006 0.000 0.887 97 N CB -0.006 38.485 38.487 0.005 0.000 0.974 97 N HN 0.308 nan 8.380 nan 0.000 0.437 98 T N -2.885 111.674 114.554 0.008 0.000 3.018 98 T HA 0.365 4.706 4.350 -0.014 0.000 0.246 98 T C 2.002 176.709 174.700 0.012 0.000 1.026 98 T CA 0.458 62.564 62.100 0.009 0.000 1.081 98 T CB -0.063 68.810 68.868 0.008 0.000 0.970 98 T HN 0.037 nan 8.240 nan 0.000 0.475 99 A N 2.744 125.571 122.820 0.012 0.000 1.927 99 A HA -0.203 4.108 4.320 -0.014 0.000 0.220 99 A C 2.024 179.618 177.584 0.017 0.000 1.185 99 A CA 2.114 54.159 52.037 0.014 0.000 0.639 99 A CB -1.061 17.946 19.000 0.013 0.000 0.820 99 A HN 0.490 nan 8.150 nan 0.000 0.451 100 D N -0.855 119.554 120.400 0.015 0.000 2.309 100 D HA -0.085 4.546 4.640 -0.014 0.000 0.212 100 D C 1.536 177.848 176.300 0.020 0.000 0.968 100 D CA 0.866 54.877 54.000 0.017 0.000 0.882 100 D CB -0.158 40.651 40.800 0.014 0.000 0.918 100 D HN 0.499 nan 8.370 nan 0.000 0.503 101 R N -0.267 120.244 120.500 0.019 0.000 2.577 101 R HA 0.330 4.661 4.340 -0.014 0.000 0.344 101 R C 0.016 176.330 176.300 0.023 0.000 1.037 101 R CA -0.120 55.992 56.100 0.019 0.000 1.102 101 R CB 1.215 31.523 30.300 0.013 0.000 1.313 101 R HN 0.099 nan 8.270 nan 0.000 0.561 102 I N 0.855 121.441 120.570 0.027 0.000 2.382 102 I HA 0.316 4.478 4.170 -0.014 0.000 0.285 102 I C 0.483 176.627 176.117 0.044 0.000 1.007 102 I CA -0.630 60.689 61.300 0.032 0.000 1.142 102 I CB 1.879 39.895 38.000 0.025 0.000 1.289 102 I HN -0.010 nan 8.210 nan 0.000 0.453 103 G N 5.031 113.868 108.800 0.062 0.000 2.705 103 G HA2 0.756 4.707 3.960 -0.014 0.000 0.299 103 G HA3 0.756 4.707 3.960 -0.014 0.000 0.299 103 G C -1.021 173.941 174.900 0.103 0.000 1.315 103 G CA -0.497 44.657 45.100 0.090 0.000 1.045 103 G HN 0.283 nan 8.290 nan 0.000 0.517 104 V N -0.113 119.878 119.914 0.129 0.000 2.638 104 V HA 0.521 4.632 4.120 -0.014 0.000 0.306 104 V C -1.332 174.877 176.094 0.191 0.000 1.052 104 V CA -0.663 61.708 62.300 0.118 0.000 0.885 104 V CB 2.168 34.016 31.823 0.041 0.000 0.999 104 V HN 0.763 nan 8.190 nan 0.000 0.424 105 W N 7.026 128.324 121.300 -0.002 0.000 2.330 105 W HA 0.600 5.251 4.660 -0.014 0.000 0.286 105 W C -1.752 174.766 176.519 -0.002 0.000 1.019 105 W CA -0.485 56.858 57.345 -0.003 0.000 1.485 105 W CB 1.368 30.822 29.460 -0.011 0.000 1.457 105 W HN 0.449 nan 8.180 nan 0.000 0.359 106 I N 3.252 123.823 120.570 0.001 0.000 2.389 106 I HA 0.445 4.607 4.170 -0.014 0.000 0.288 106 I C 0.825 176.932 176.117 -0.017 0.000 0.999 106 I CA -0.473 60.846 61.300 0.031 0.000 1.129 106 I CB 1.561 39.575 38.000 0.025 0.000 1.288 106 I HN 0.204 nan 8.210 nan 0.000 0.444 107 G N 3.056 111.877 108.800 0.035 0.000 2.437 107 G HA2 0.542 4.493 3.960 -0.014 0.000 0.319 107 G HA3 0.542 4.493 3.960 -0.014 0.000 0.319 107 G C -1.001 173.927 174.900 0.046 0.000 1.158 107 G CA -0.365 44.746 45.100 0.019 0.000 0.899 107 G HN 0.467 nan 8.290 nan 0.000 0.502 108 S N -0.639 115.070 115.700 0.015 0.000 2.672 108 S HA 0.529 4.990 4.470 -0.014 0.000 0.291 108 S C 1.176 175.725 174.600 -0.086 0.000 1.145 108 S CA 0.129 58.315 58.200 -0.023 0.000 1.013 108 S CB 1.322 64.476 63.200 -0.076 0.000 1.017 108 S HN 0.942 nan 8.310 nan 0.000 0.487 109 G N 3.877 112.644 108.800 -0.055 0.000 2.408 109 G HA2 0.011 3.962 3.960 -0.014 0.000 0.217 109 G HA3 0.011 3.962 3.960 -0.014 0.000 0.217 109 G C 0.956 175.816 174.900 -0.066 0.000 1.150 109 G CA 0.689 45.772 45.100 -0.030 0.000 0.776 109 G HN 0.673 nan 8.290 nan 0.000 0.542 110 I N -0.162 120.330 120.570 -0.130 0.000 3.718 110 I HA 0.255 4.416 4.170 -0.014 0.000 0.297 110 I C 1.745 177.672 176.117 -0.317 0.000 1.220 110 I CA 1.262 62.470 61.300 -0.152 0.000 1.381 110 I CB -0.594 37.366 38.000 -0.066 0.000 1.238 110 I HN 0.353 nan 8.210 nan 0.000 0.448 111 G N 1.170 109.608 108.800 -0.603 0.000 2.542 111 G HA2 -0.214 3.738 3.960 -0.014 0.000 0.235 111 G HA3 -0.214 3.738 3.960 -0.014 0.000 0.235 111 G C 0.551 174.883 174.900 -0.946 0.000 1.286 111 G CA -0.261 44.148 45.100 -1.151 0.000 0.904 111 G HN 0.541 nan 8.290 nan 0.000 0.577 112 G N -0.764 107.738 108.800 -0.497 0.000 3.458 112 G HA2 0.470 4.421 3.960 -0.014 0.000 0.256 112 G HA3 0.470 4.421 3.960 -0.014 0.000 0.256 112 G C 1.336 176.276 174.900 0.067 0.000 0.938 112 G CA 0.662 45.777 45.100 0.025 0.000 1.890 112 G HN 0.506 nan 8.290 nan 0.000 0.639 113 M N 0.207 119.812 119.600 0.009 0.000 2.082 113 M HA -0.139 4.333 4.480 -0.014 0.000 0.258 113 M C 2.211 178.611 176.300 0.166 0.000 1.069 113 M CA 1.532 56.871 55.300 0.064 0.000 1.102 113 M CB -0.547 32.068 32.600 0.025 0.000 1.336 113 M HN 0.645 nan 8.290 nan 0.000 0.404 114 E N -0.660 119.626 120.200 0.144 0.000 2.077 114 E HA -0.161 4.180 4.350 -0.014 0.000 0.193 114 E C 1.738 178.465 176.600 0.211 0.000 0.989 114 E CA 1.797 58.293 56.400 0.160 0.000 0.800 114 E CB 0.154 29.922 29.700 0.112 0.000 0.746 114 E HN 0.424 nan 8.360 nan 0.000 0.452 115 T N 0.576 115.265 114.554 0.226 0.000 2.684 115 T HA -0.201 4.140 4.350 -0.014 0.000 0.267 115 T C 1.397 176.334 174.700 0.395 0.000 1.036 115 T CA 1.468 63.732 62.100 0.274 0.000 1.148 115 T CB -0.503 68.510 68.868 0.242 0.000 0.863 115 T HN 0.258 nan 8.240 nan 0.000 0.436 116 F N 1.757 121.886 119.950 0.298 0.000 2.095 116 F HA -0.140 4.378 4.527 -0.014 0.000 0.298 116 F C 2.389 178.330 175.800 0.235 0.000 1.104 116 F CA 1.603 59.819 58.000 0.360 0.000 1.232 116 F CB -0.196 38.937 39.000 0.222 0.000 0.987 116 F HN 0.202 nan 8.300 nan 0.000 0.475 117 E N 0.397 120.861 120.200 0.439 0.000 2.097 117 E HA -0.256 4.085 4.350 -0.014 0.000 0.196 117 E C 2.244 178.950 176.600 0.177 0.000 1.000 117 E CA 1.971 58.565 56.400 0.324 0.000 0.804 117 E CB -0.314 29.564 29.700 0.297 0.000 0.740 117 E HN 0.514 nan 8.360 nan 0.000 0.454 118 I N 0.863 121.524 120.570 0.151 0.000 2.202 118 I HA -0.242 3.920 4.170 -0.014 0.000 0.242 118 I C 2.527 178.646 176.117 0.004 0.000 1.091 118 I CA 1.043 62.395 61.300 0.088 0.000 1.368 118 I CB -0.285 37.780 38.000 0.109 0.000 1.058 118 I HN 0.074 nan 8.210 nan 0.000 0.410 119 A N -0.575 122.218 122.820 -0.044 0.000 1.969 119 A HA -0.248 4.064 4.320 -0.014 0.000 0.218 119 A C 2.300 179.687 177.584 -0.329 0.000 1.169 119 A CA 1.435 53.323 52.037 -0.248 0.000 0.635 119 A CB -1.024 17.659 19.000 -0.528 0.000 0.810 119 A HN 0.525 nan 8.150 nan 0.000 0.445 120 H N -0.314 118.487 119.070 -0.447 0.000 2.363 120 H HA -0.022 4.526 4.556 -0.014 0.000 0.301 120 H C 1.945 177.161 175.328 -0.187 0.000 1.074 120 H CA 1.466 57.275 56.048 -0.399 0.000 1.354 120 H CB 0.049 29.562 29.762 -0.414 0.000 1.397 120 H HN 0.428 nan 8.280 nan 0.000 0.516 121 K N 0.162 120.477 120.400 -0.141 0.000 2.032 121 K HA -0.179 4.133 4.320 -0.014 0.000 0.209 121 K C 2.409 178.918 176.600 -0.152 0.000 1.048 121 K CA 1.311 57.514 56.287 -0.141 0.000 0.927 121 K CB 0.060 32.536 32.500 -0.040 0.000 0.712 121 K HN 0.324 nan 8.250 nan 0.000 0.441 122 Q N 0.818 120.539 119.800 -0.131 0.000 1.975 122 Q HA -0.190 4.142 4.340 -0.014 0.000 0.205 122 Q C 2.296 178.210 176.000 -0.144 0.000 0.990 122 Q CA 1.414 57.147 55.803 -0.118 0.000 0.845 122 Q CB -0.667 28.007 28.738 -0.106 0.000 0.913 122 Q HN 0.330 nan 8.270 nan 0.000 0.420 123 L N -0.002 121.109 121.223 -0.187 0.000 2.021 123 L HA -0.261 4.070 4.340 -0.014 0.000 0.215 123 L C 2.453 179.223 176.870 -0.167 0.000 1.074 123 L CA 1.651 56.389 54.840 -0.171 0.000 0.760 123 L CB -0.235 41.716 42.059 -0.181 0.000 0.889 123 L HN 0.249 nan 8.230 nan 0.000 0.433 124 M N -0.364 119.089 119.600 -0.246 0.000 2.066 124 M HA -0.240 4.232 4.480 -0.014 0.000 0.259 124 M C 1.997 178.213 176.300 -0.141 0.000 1.074 124 M CA 2.499 57.664 55.300 -0.224 0.000 1.114 124 M CB -0.536 31.864 32.600 -0.334 0.000 1.306 124 M HN 0.457 nan 8.290 nan 0.000 0.411 125 D N -0.769 119.552 120.400 -0.132 0.000 2.277 125 D HA -0.120 4.511 4.640 -0.014 0.000 0.208 125 D C 1.600 177.859 176.300 -0.068 0.000 0.962 125 D CA 1.066 55.014 54.000 -0.087 0.000 0.865 125 D CB 0.229 40.983 40.800 -0.077 0.000 0.939 125 D HN 0.141 nan 8.370 nan 0.000 0.510 126 K N -0.827 119.528 120.400 -0.074 0.000 2.553 126 K HA 0.347 4.658 4.320 -0.014 0.000 0.205 126 K C -0.234 176.332 176.600 -0.057 0.000 1.168 126 K CA 0.325 56.578 56.287 -0.057 0.000 1.043 126 K CB 1.204 33.675 32.500 -0.048 0.000 0.967 126 K HN 0.187 nan 8.250 nan 0.000 0.585 127 G N 1.519 110.277 108.800 -0.070 0.000 2.705 127 G HA2 -0.146 3.806 3.960 -0.014 0.000 0.686 127 G HA3 -0.146 3.806 3.960 -0.014 0.000 0.686 127 G C -2.141 172.716 174.900 -0.072 0.000 1.285 127 G CA -0.512 44.550 45.100 -0.063 0.000 0.800 127 G HN -0.046 nan 8.290 nan 0.000 0.611 128 P HA -0.138 nan 4.420 nan 0.000 0.220 128 P C 1.725 178.985 177.300 -0.067 0.000 1.148 128 P CA 1.517 64.571 63.100 -0.077 0.000 0.803 128 P CB -0.075 31.590 31.700 -0.059 0.000 0.782 129 R N 0.417 120.887 120.500 -0.050 0.000 2.241 129 R HA -0.006 4.325 4.340 -0.014 0.000 0.224 129 R C 1.508 177.785 176.300 -0.038 0.000 1.101 129 R CA 0.749 56.825 56.100 -0.039 0.000 0.995 129 R CB -0.775 29.507 30.300 -0.030 0.000 0.870 129 R HN 0.220 nan 8.270 nan 0.000 0.463 130 R N 1.208 121.680 120.500 -0.046 0.000 2.552 130 R HA 0.250 4.581 4.340 -0.014 0.000 0.314 130 R C -0.626 175.646 176.300 -0.047 0.000 1.041 130 R CA -0.250 55.828 56.100 -0.037 0.000 1.076 130 R CB 1.169 31.450 30.300 -0.032 0.000 1.290 130 R HN -0.061 nan 8.270 nan 0.000 0.563 131 V N 2.492 122.364 119.914 -0.070 0.000 2.461 131 V HA 0.037 4.149 4.120 -0.014 0.000 0.275 131 V C 0.708 176.783 176.094 -0.031 0.000 1.047 131 V CA -0.497 61.745 62.300 -0.097 0.000 0.955 131 V CB 1.388 33.102 31.823 -0.181 0.000 0.988 131 V HN 0.378 nan 8.190 nan 0.000 0.471 132 S N 7.103 122.819 115.700 0.027 0.000 2.546 132 S HA 0.108 4.570 4.470 -0.014 0.000 0.290 132 S C -1.213 173.433 174.600 0.077 0.000 1.290 132 S CA -0.750 57.511 58.200 0.101 0.000 1.069 132 S CB 0.456 63.782 63.200 0.209 0.000 0.846 132 S HN 0.723 nan 8.310 nan 0.000 0.495 133 P HA -0.035 nan 4.420 nan 0.000 0.231 133 P C 0.178 177.277 177.300 -0.335 0.000 1.158 133 P CA 0.868 63.823 63.100 -0.241 0.000 0.763 133 P CB -0.167 31.275 31.700 -0.429 0.000 0.805 134 F N -2.577 117.429 119.950 0.093 0.000 2.695 134 F HA 0.203 4.722 4.527 -0.014 0.000 0.303 134 F C 1.934 177.794 175.800 0.101 0.000 1.091 134 F CA -0.572 57.472 58.000 0.073 0.000 1.300 134 F CB -0.732 38.298 39.000 0.050 0.000 1.071 134 F HN -0.200 nan 8.300 nan 0.000 0.578 135 F N 0.660 120.688 119.950 0.129 0.000 2.051 135 F HA -0.209 4.310 4.527 -0.014 0.000 0.296 135 F C 2.042 177.901 175.800 0.098 0.000 1.122 135 F CA 1.732 59.791 58.000 0.097 0.000 1.201 135 F CB -0.728 38.297 39.000 0.041 0.000 0.978 135 F HN -0.179 nan 8.300 nan 0.000 0.472 136 V N 2.293 122.069 119.914 -0.230 0.000 2.255 136 V HA -0.212 3.900 4.120 -0.014 0.000 0.247 136 V C -0.431 175.551 176.094 -0.186 0.000 1.051 136 V CA 2.477 64.581 62.300 -0.328 0.000 1.018 136 V CB -2.152 29.631 31.823 -0.068 0.000 0.641 136 V HN 0.316 nan 8.190 nan 0.000 0.445 137 P HA -0.086 nan 4.420 nan 0.000 0.234 137 P C 1.528 178.828 177.300 0.001 0.000 1.167 137 P CA 1.329 64.426 63.100 -0.005 0.000 0.763 137 P CB 0.036 31.769 31.700 0.055 0.000 0.835 138 M N -1.492 118.102 119.600 -0.010 0.000 2.466 138 M HA 0.018 4.490 4.480 -0.014 0.000 0.265 138 M C 1.961 178.308 176.300 0.078 0.000 1.122 138 M CA 0.848 56.161 55.300 0.021 0.000 1.157 138 M CB -0.261 32.377 32.600 0.063 0.000 1.352 138 M HN -0.069 nan 8.290 nan 0.000 0.464 139 L N 1.150 122.323 121.223 -0.083 0.000 2.084 139 L HA 0.190 4.521 4.340 -0.014 0.000 0.202 139 L C 0.961 177.830 176.870 -0.003 0.000 1.074 139 L CA 0.854 55.643 54.840 -0.085 0.000 0.757 139 L CB -0.142 41.657 42.059 -0.433 0.000 0.918 139 L HN 0.183 nan 8.230 nan 0.000 0.444 140 I N -2.232 118.321 120.570 -0.028 0.000 2.648 140 I HA 0.150 4.311 4.170 -0.014 0.000 0.284 140 I C -1.518 174.641 176.117 0.071 0.000 1.153 140 I CA -1.478 59.810 61.300 -0.020 0.000 1.426 140 I CB -0.104 37.872 38.000 -0.040 0.000 1.381 140 I HN -0.003 nan 8.210 nan 0.000 0.571 141 P HA -0.199 nan 4.420 nan 0.000 0.217 141 P C 0.801 178.159 177.300 0.096 0.000 1.148 141 P CA 1.462 64.525 63.100 -0.061 0.000 0.828 141 P CB -0.119 31.506 31.700 -0.127 0.000 0.783 142 D N -2.080 118.335 120.400 0.025 0.000 2.363 142 D HA -0.061 4.570 4.640 -0.014 0.000 0.226 142 D C 1.393 177.695 176.300 0.003 0.000 1.020 142 D CA 0.559 54.544 54.000 -0.025 0.000 0.892 142 D CB -0.514 40.234 40.800 -0.086 0.000 0.900 142 D HN 0.095 nan 8.370 nan 0.000 0.531 143 M N 0.840 120.488 119.600 0.080 0.000 2.394 143 M HA 0.093 4.565 4.480 -0.014 0.000 0.264 143 M C 2.219 178.465 176.300 -0.090 0.000 1.073 143 M CA 0.454 55.758 55.300 0.007 0.000 1.111 143 M CB -0.727 31.890 32.600 0.028 0.000 1.401 143 M HN 0.169 nan 8.290 nan 0.000 0.448 144 A N -0.119 122.662 122.820 -0.066 0.000 1.858 144 A HA -0.140 4.171 4.320 -0.014 0.000 0.216 144 A C 2.354 179.888 177.584 -0.084 0.000 1.190 144 A CA 2.280 54.225 52.037 -0.153 0.000 0.617 144 A CB -1.100 17.882 19.000 -0.029 0.000 0.827 144 A HN 0.398 nan 8.150 nan 0.000 0.443 145 T N -0.348 114.171 114.554 -0.057 0.000 2.684 145 T HA -0.056 4.285 4.350 -0.014 0.000 0.267 145 T C 1.946 176.604 174.700 -0.069 0.000 1.036 145 T CA 1.691 63.745 62.100 -0.077 0.000 1.148 145 T CB -0.665 68.115 68.868 -0.148 0.000 0.863 145 T HN 0.601 nan 8.240 nan 0.000 0.436 146 G N 0.353 109.112 108.800 -0.069 0.000 2.446 146 G HA2 -0.266 3.686 3.960 -0.014 0.000 0.217 146 G HA3 -0.266 3.686 3.960 -0.014 0.000 0.217 146 G C 1.557 176.428 174.900 -0.048 0.000 1.168 146 G CA 1.125 46.193 45.100 -0.054 0.000 0.771 146 G HN 0.415 nan 8.290 nan 0.000 0.551 147 Q N -0.258 119.504 119.800 -0.064 0.000 2.119 147 Q HA -0.010 4.322 4.340 -0.014 0.000 0.201 147 Q C 2.741 178.709 176.000 -0.053 0.000 0.972 147 Q CA 1.164 56.928 55.803 -0.065 0.000 0.847 147 Q CB -0.293 28.382 28.738 -0.104 0.000 0.903 147 Q HN 0.293 nan 8.270 nan 0.000 0.433 148 V N 0.287 120.168 119.914 -0.055 0.000 2.295 148 V HA -0.283 3.829 4.120 -0.014 0.000 0.246 148 V C 2.302 178.384 176.094 -0.019 0.000 1.049 148 V CA 1.929 64.208 62.300 -0.035 0.000 1.024 148 V CB -0.928 30.877 31.823 -0.030 0.000 0.648 148 V HN 0.600 nan 8.190 nan 0.000 0.447 149 S N 0.091 115.780 115.700 -0.019 0.000 2.382 149 S HA -0.165 4.296 4.470 -0.014 0.000 0.228 149 S C 1.953 176.550 174.600 -0.006 0.000 1.027 149 S CA 1.694 59.889 58.200 -0.007 0.000 0.991 149 S CB -0.685 62.511 63.200 -0.007 0.000 0.823 149 S HN 0.528 nan 8.310 nan 0.000 0.469 150 I N 2.558 123.120 120.570 -0.012 0.000 2.179 150 I HA -0.188 3.973 4.170 -0.014 0.000 0.242 150 I C 2.776 178.890 176.117 -0.006 0.000 1.088 150 I CA 1.907 63.202 61.300 -0.008 0.000 1.357 150 I CB -0.476 37.518 38.000 -0.011 0.000 1.051 150 I HN 0.421 nan 8.210 nan 0.000 0.409 151 D N 1.043 121.437 120.400 -0.010 0.000 2.144 151 D HA -0.163 4.469 4.640 -0.014 0.000 0.199 151 D C 2.094 178.395 176.300 0.001 0.000 0.984 151 D CA 1.308 55.305 54.000 -0.006 0.000 0.834 151 D CB 0.210 41.005 40.800 -0.010 0.000 0.955 151 D HN 0.330 nan 8.370 nan 0.000 0.465 152 L N -0.872 120.352 121.223 0.002 0.000 2.513 152 L HA 0.221 4.553 4.340 -0.014 0.000 0.222 152 L C 1.670 178.545 176.870 0.008 0.000 1.096 152 L CA 0.497 55.341 54.840 0.007 0.000 0.857 152 L CB 0.328 42.393 42.059 0.009 0.000 1.026 152 L HN 0.166 nan 8.230 nan 0.000 0.469 153 G N 0.874 109.678 108.800 0.007 0.000 2.143 153 G HA2 -0.281 3.671 3.960 -0.014 0.000 0.248 153 G HA3 -0.281 3.671 3.960 -0.014 0.000 0.248 153 G C 0.357 175.264 174.900 0.011 0.000 0.991 153 G CA 0.129 45.234 45.100 0.008 0.000 0.689 153 G HN 0.476 nan 8.290 nan 0.000 0.522 154 A N -0.347 122.481 122.820 0.013 0.000 2.409 154 A HA 0.702 5.014 4.320 -0.014 0.000 0.267 154 A C 1.011 178.608 177.584 0.021 0.000 1.127 154 A CA 0.691 52.739 52.037 0.019 0.000 0.795 154 A CB 0.388 19.402 19.000 0.024 0.000 1.061 154 A HN 0.421 nan 8.150 nan 0.000 0.502 155 K N 2.510 122.924 120.400 0.024 0.000 2.438 155 K HA 0.161 4.472 4.320 -0.014 0.000 0.206 155 K C 1.148 177.768 176.600 0.033 0.000 1.081 155 K CA 0.329 56.631 56.287 0.024 0.000 1.053 155 K CB 1.005 33.516 32.500 0.018 0.000 0.908 155 K HN 0.805 nan 8.250 nan 0.000 0.556 156 G N 2.513 111.338 108.800 0.042 0.000 2.486 156 G HA2 0.108 4.059 3.960 -0.014 0.000 0.272 156 G HA3 0.108 4.059 3.960 -0.014 0.000 0.272 156 G C -2.418 172.530 174.900 0.080 0.000 1.426 156 G CA -0.841 44.291 45.100 0.053 0.000 1.058 156 G HN -0.113 nan 8.290 nan 0.000 0.531 157 P HA 0.012 nan 4.420 nan 0.000 0.263 157 P C -0.489 176.958 177.300 0.245 0.000 1.175 157 P CA 0.478 63.686 63.100 0.180 0.000 0.761 157 P CB 0.370 32.175 31.700 0.176 0.000 0.794 158 N N 2.181 121.005 118.700 0.206 0.000 2.519 158 N HA 0.514 5.245 4.740 -0.014 0.000 0.286 158 N C -0.738 174.635 175.510 -0.229 0.000 1.079 158 N CA -0.217 52.859 53.050 0.042 0.000 0.878 158 N CB 1.461 39.946 38.487 -0.002 0.000 1.375 158 N HN 0.520 nan 8.380 nan 0.000 0.514 159 G N 1.040 109.408 108.800 -0.721 0.000 2.706 159 G HA2 0.796 4.747 3.960 -0.014 0.000 0.307 159 G HA3 0.796 4.747 3.960 -0.014 0.000 0.307 159 G C -2.011 171.915 174.900 -1.622 0.000 1.307 159 G CA -0.438 43.730 45.100 -1.552 0.000 0.790 159 G HN 0.585 nan 8.290 nan 0.000 0.503 160 A N -0.613 121.354 122.820 -1.423 0.000 2.512 160 A HA 0.707 5.018 4.320 -0.014 0.000 0.294 160 A C -0.706 176.711 177.584 -0.279 0.000 1.054 160 A CA -0.343 51.258 52.037 -0.726 0.000 0.756 160 A CB 1.321 20.111 19.000 -0.350 0.000 1.293 160 A HN 0.936 nan 8.150 nan 0.000 0.395 161 T N 2.136 116.728 114.554 0.065 0.000 2.743 161 T HA 0.481 4.822 4.350 -0.014 0.000 0.292 161 T C -0.351 174.383 174.700 0.056 0.000 0.972 161 T CA -0.208 62.003 62.100 0.185 0.000 0.967 161 T CB 0.879 69.954 68.868 0.346 0.000 0.926 161 T HN 0.533 nan 8.240 nan 0.000 0.459 162 V N 5.082 124.993 119.914 -0.004 0.000 2.311 162 V HA 0.457 4.568 4.120 -0.014 0.000 0.275 162 V C 0.706 176.739 176.094 -0.102 0.000 1.022 162 V CA -0.572 61.704 62.300 -0.041 0.000 0.830 162 V CB 0.881 32.672 31.823 -0.052 0.000 1.012 162 V HN 1.104 nan 8.190 nan 0.000 0.452 163 T N 1.703 116.189 114.554 -0.114 0.000 3.823 163 T HA 0.660 5.002 4.350 -0.014 0.000 0.261 163 T C 0.457 175.141 174.700 -0.026 0.000 0.983 163 T CA 0.430 62.347 62.100 -0.304 0.000 1.151 163 T CB 0.674 69.312 68.868 -0.383 0.000 1.062 163 T HN 1.429 nan 8.240 nan 0.000 0.542 164 A N 0.795 123.664 122.820 0.081 0.000 5.391 164 A HA -0.315 3.996 4.320 -0.014 0.000 0.315 164 A C 1.979 179.669 177.584 0.177 0.000 1.874 164 A CA 1.377 53.536 52.037 0.202 0.000 0.714 164 A CB -2.024 17.205 19.000 0.382 0.000 1.335 164 A HN 1.200 nan 8.150 nan 0.000 0.382 165 C N 0.139 119.585 119.300 0.243 0.000 2.419 165 C HA 0.318 4.770 4.460 -0.014 0.000 0.283 165 C C 2.829 177.913 174.990 0.158 0.000 1.373 165 C CA 1.305 60.471 59.018 0.246 0.000 1.781 165 C CB -1.843 26.102 27.740 0.342 0.000 1.886 165 C HN 1.472 nan 8.230 nan 0.000 0.520 166 A N 0.249 123.127 122.820 0.097 0.000 2.275 166 A HA 0.110 4.421 4.320 -0.014 0.000 0.212 166 A C 1.940 179.565 177.584 0.069 0.000 1.201 166 A CA 0.884 52.957 52.037 0.060 0.000 0.843 166 A CB -0.646 18.387 19.000 0.056 0.000 0.873 166 A HN 0.488 nan 8.150 nan 0.000 0.492 167 T N 0.178 114.772 114.554 0.066 0.000 2.665 167 T HA -0.159 4.183 4.350 -0.014 0.000 0.268 167 T C 2.022 176.765 174.700 0.072 0.000 1.035 167 T CA 1.967 64.100 62.100 0.055 0.000 1.151 167 T CB -0.442 68.451 68.868 0.041 0.000 0.862 167 T HN 0.578 nan 8.240 nan 0.000 0.438 168 G N 0.645 109.488 108.800 0.071 0.000 2.422 168 G HA2 -0.191 3.761 3.960 -0.014 0.000 0.218 168 G HA3 -0.191 3.761 3.960 -0.014 0.000 0.218 168 G C 1.702 176.639 174.900 0.062 0.000 1.146 168 G CA 1.430 46.570 45.100 0.066 0.000 0.769 168 G HN 0.480 nan 8.290 nan 0.000 0.547 169 T N 1.036 115.632 114.554 0.070 0.000 2.851 169 T HA -0.065 4.277 4.350 -0.014 0.000 0.262 169 T C 2.319 177.030 174.700 0.018 0.000 1.043 169 T CA 0.874 63.012 62.100 0.064 0.000 1.140 169 T CB -0.191 68.737 68.868 0.100 0.000 0.872 169 T HN 0.175 nan 8.240 nan 0.000 0.446 170 N N 1.281 120.025 118.700 0.073 0.000 2.084 170 N HA -0.046 4.686 4.740 -0.014 0.000 0.190 170 N C 2.217 177.713 175.510 -0.023 0.000 1.030 170 N CA 1.122 54.222 53.050 0.083 0.000 0.849 170 N CB -0.382 38.193 38.487 0.147 0.000 1.012 170 N HN 0.235 nan 8.380 nan 0.000 0.423 171 S N 1.386 117.142 115.700 0.094 0.000 2.365 171 S HA -0.063 4.399 4.470 -0.014 0.000 0.225 171 S C 2.144 176.764 174.600 0.032 0.000 1.039 171 S CA 0.802 59.142 58.200 0.234 0.000 1.033 171 S CB -0.220 63.162 63.200 0.304 0.000 0.887 171 S HN 0.274 nan 8.310 nan 0.000 0.447 172 I N 1.254 121.801 120.570 -0.038 0.000 2.226 172 I HA -0.140 4.021 4.170 -0.014 0.000 0.245 172 I C 2.695 178.655 176.117 -0.262 0.000 1.100 172 I CA 1.153 62.395 61.300 -0.096 0.000 1.374 172 I CB -0.856 37.117 38.000 -0.046 0.000 1.057 172 I HN 0.371 nan 8.210 nan 0.000 0.413 173 G N 0.188 108.655 108.800 -0.556 0.000 2.440 173 G HA2 -0.266 3.685 3.960 -0.014 0.000 0.218 173 G HA3 -0.266 3.685 3.960 -0.014 0.000 0.218 173 G C 1.520 175.945 174.900 -0.792 0.000 1.154 173 G CA 0.728 45.099 45.100 -1.214 0.000 0.767 173 G HN 0.265 nan 8.290 nan 0.000 0.552 174 E N 0.642 120.477 120.200 -0.608 0.000 2.077 174 E HA 0.051 4.393 4.350 -0.014 0.000 0.193 174 E C 2.838 179.066 176.600 -0.620 0.000 0.989 174 E CA 1.152 57.210 56.400 -0.570 0.000 0.800 174 E CB -0.542 28.676 29.700 -0.803 0.000 0.746 174 E HN 0.325 nan 8.360 nan 0.000 0.452 175 A N 0.206 122.699 122.820 -0.544 0.000 1.933 175 A HA -0.186 4.125 4.320 -0.014 0.000 0.218 175 A C 2.118 179.618 177.584 -0.140 0.000 1.175 175 A CA 1.447 53.299 52.037 -0.307 0.000 0.628 175 A CB -0.846 18.090 19.000 -0.107 0.000 0.814 175 A HN 0.391 nan 8.150 nan 0.000 0.444 176 F N 0.860 120.651 119.950 -0.265 0.000 2.095 176 F HA -0.146 4.374 4.527 -0.012 0.000 0.298 176 F C 1.856 177.566 175.800 -0.149 0.000 1.104 176 F CA 2.255 60.142 58.000 -0.189 0.000 1.232 176 F CB -0.489 38.380 39.000 -0.219 0.000 0.987 176 F HN 0.093 nan 8.300 nan 0.000 0.475 177 K N 0.507 120.603 120.400 -0.507 0.000 2.211 177 K HA 0.019 4.331 4.320 -0.014 0.000 0.203 177 K C 2.114 178.511 176.600 -0.338 0.000 1.050 177 K CA 1.161 57.130 56.287 -0.532 0.000 0.945 177 K CB -0.411 31.890 32.500 -0.331 0.000 0.732 177 K HN 0.395 nan 8.250 nan 0.000 0.451 178 I N -0.385 120.012 120.570 -0.288 0.000 2.252 178 I HA -0.259 3.902 4.170 -0.014 0.000 0.245 178 I C 1.736 177.768 176.117 -0.141 0.000 1.102 178 I CA 0.913 62.087 61.300 -0.211 0.000 1.385 178 I CB -0.070 37.794 38.000 -0.227 0.000 1.064 178 I HN -0.086 nan 8.210 nan 0.000 0.414 179 V N 0.146 119.988 119.914 -0.120 0.000 2.379 179 V HA -0.291 3.821 4.120 -0.014 0.000 0.245 179 V C 2.393 178.437 176.094 -0.084 0.000 1.044 179 V CA 1.760 64.023 62.300 -0.062 0.000 1.036 179 V CB -0.709 31.114 31.823 0.002 0.000 0.664 179 V HN 0.477 nan 8.190 nan 0.000 0.453 180 Q N 0.670 120.369 119.800 -0.170 0.000 2.135 180 Q HA -0.256 4.076 4.340 -0.014 0.000 0.204 180 Q C 2.354 178.268 176.000 -0.144 0.000 0.981 180 Q CA 2.026 57.713 55.803 -0.194 0.000 0.856 180 Q CB -0.062 28.412 28.738 -0.440 0.000 0.902 180 Q HN 0.783 nan 8.270 nan 0.000 0.425 181 R N -1.537 118.873 120.500 -0.150 0.000 2.299 181 R HA 0.120 4.451 4.340 -0.014 0.000 0.197 181 R C 0.943 177.201 176.300 -0.069 0.000 0.971 181 R CA 0.843 56.880 56.100 -0.105 0.000 1.030 181 R CB 0.061 30.294 30.300 -0.110 0.000 0.932 181 R HN 0.216 nan 8.270 nan 0.000 0.477 182 G N 1.282 110.044 108.800 -0.063 0.000 2.142 182 G HA2 -0.197 3.755 3.960 -0.014 0.000 0.225 182 G HA3 -0.197 3.755 3.960 -0.014 0.000 0.225 182 G C -0.370 174.512 174.900 -0.031 0.000 1.015 182 G CA 0.230 45.307 45.100 -0.038 0.000 0.716 182 G HN 0.429 nan 8.290 nan 0.000 0.508 183 D N 0.115 120.492 120.400 -0.039 0.000 2.349 183 D HA 0.531 5.163 4.640 -0.014 0.000 0.214 183 D C 1.207 177.500 176.300 -0.011 0.000 1.063 183 D CA 1.326 55.311 54.000 -0.025 0.000 0.847 183 D CB 0.637 41.417 40.800 -0.033 0.000 0.933 183 D HN 1.101 nan 8.370 nan 0.000 0.513 184 A N -0.126 122.686 122.820 -0.013 0.000 2.594 184 A HA 0.412 4.724 4.320 -0.014 0.000 0.295 184 A C -0.343 177.241 177.584 0.001 0.000 1.071 184 A CA -0.653 51.385 52.037 0.002 0.000 0.685 184 A CB 1.220 20.226 19.000 0.010 0.000 1.285 184 A HN -0.195 nan 8.150 nan 0.000 0.405 185 D N 0.279 120.683 120.400 0.007 0.000 2.271 185 D HA 0.367 4.999 4.640 -0.014 0.000 0.206 185 D C 0.696 177.003 176.300 0.011 0.000 0.967 185 D CA 1.741 55.745 54.000 0.007 0.000 0.867 185 D CB 0.615 41.419 40.800 0.007 0.000 0.960 185 D HN 0.860 nan 8.370 nan 0.000 0.509 186 A N 0.277 123.107 122.820 0.017 0.000 2.574 186 A HA 0.654 4.966 4.320 -0.014 0.000 0.297 186 A C -1.260 176.343 177.584 0.033 0.000 1.062 186 A CA -0.614 51.437 52.037 0.023 0.000 0.686 186 A CB 2.003 21.015 19.000 0.020 0.000 1.285 186 A HN -0.093 nan 8.150 nan 0.000 0.403 187 M N 1.757 121.381 119.600 0.040 0.000 2.327 187 M HA 0.450 4.921 4.480 -0.014 0.000 0.298 187 M C -1.417 174.918 176.300 0.060 0.000 1.065 187 M CA -0.415 54.921 55.300 0.059 0.000 0.916 187 M CB 1.305 33.940 32.600 0.058 0.000 1.630 187 M HN 0.565 nan 8.290 nan 0.000 0.442 188 I N 1.978 122.590 120.570 0.069 0.000 2.304 188 I HA 0.465 4.627 4.170 -0.014 0.000 0.291 188 I C 0.531 176.698 176.117 0.083 0.000 1.018 188 I CA 0.152 61.487 61.300 0.058 0.000 1.260 188 I CB 1.369 39.394 38.000 0.042 0.000 1.390 188 I HN 0.666 nan 8.210 nan 0.000 0.475 189 T N 3.439 118.036 114.554 0.072 0.000 2.864 189 T HA 0.916 5.258 4.350 -0.014 0.000 0.299 189 T C -0.332 174.408 174.700 0.066 0.000 1.166 189 T CA 0.126 62.288 62.100 0.103 0.000 1.007 189 T CB 1.664 70.601 68.868 0.114 0.000 1.219 189 T HN 0.968 nan 8.240 nan 0.000 0.506 190 G N 0.418 109.269 108.800 0.085 0.000 2.291 190 G HA2 0.443 4.395 3.960 -0.014 0.000 0.249 190 G HA3 0.443 4.395 3.960 -0.014 0.000 0.249 190 G C -0.333 174.603 174.900 0.061 0.000 1.340 190 G CA -0.027 45.104 45.100 0.053 0.000 1.017 190 G HN 1.358 nan 8.290 nan 0.000 0.470 191 G N -1.326 107.498 108.800 0.040 0.000 2.563 191 G HA2 0.801 4.753 3.960 -0.014 0.000 0.302 191 G HA3 0.801 4.753 3.960 -0.014 0.000 0.302 191 G C -1.006 173.927 174.900 0.054 0.000 1.301 191 G CA 0.629 45.759 45.100 0.051 0.000 0.965 191 G HN 1.362 nan 8.290 nan 0.000 0.480 192 T N -0.654 113.953 114.554 0.087 0.000 2.923 192 T HA 0.658 4.999 4.350 -0.014 0.000 0.311 192 T C -1.758 173.032 174.700 0.150 0.000 1.183 192 T CA -0.437 61.742 62.100 0.132 0.000 1.020 192 T CB 2.198 71.163 68.868 0.162 0.000 1.165 192 T HN 0.637 nan 8.240 nan 0.000 0.482 193 E N 1.171 121.474 120.200 0.172 0.000 2.381 193 E HA 0.649 4.990 4.350 -0.014 0.000 0.286 193 E C -1.537 175.157 176.600 0.158 0.000 0.960 193 E CA -0.451 56.018 56.400 0.115 0.000 0.793 193 E CB 1.817 31.536 29.700 0.031 0.000 1.225 193 E HN 0.783 nan 8.360 nan 0.000 0.420 194 A N 4.971 127.845 122.820 0.089 0.000 3.030 194 A HA 0.456 4.767 4.320 -0.014 0.000 0.335 194 A C -2.154 175.455 177.584 0.043 0.000 1.089 194 A CA -1.042 51.040 52.037 0.076 0.000 0.807 194 A CB 0.541 19.507 19.000 -0.056 0.000 1.099 194 A HN 0.459 nan 8.150 nan 0.000 0.474 195 P HA 0.131 nan 4.420 nan 0.000 0.257 195 P C 0.258 177.572 177.300 0.024 0.000 1.241 195 P CA 0.251 63.369 63.100 0.030 0.000 0.816 195 P CB 0.052 31.761 31.700 0.014 0.000 1.150 196 I N 2.081 122.662 120.570 0.018 0.000 2.624 196 I HA 0.046 4.208 4.170 -0.014 0.000 0.307 196 I C 0.621 176.710 176.117 -0.047 0.000 1.191 196 I CA 0.508 61.798 61.300 -0.016 0.000 1.708 196 I CB -0.923 37.078 38.000 0.001 0.000 1.521 196 I HN 0.046 nan 8.210 nan 0.000 0.805 197 T N -1.002 113.512 114.554 -0.067 0.000 2.864 197 T HA 0.341 4.682 4.350 -0.014 0.000 0.299 197 T C 1.080 175.708 174.700 -0.120 0.000 1.166 197 T CA -0.777 61.267 62.100 -0.093 0.000 1.007 197 T CB 1.562 70.439 68.868 0.014 0.000 1.219 197 T HN 0.248 nan 8.240 nan 0.000 0.506 198 H N 0.546 119.624 119.070 0.013 0.000 2.265 198 H HA -0.089 4.459 4.556 -0.014 0.000 0.295 198 H C 1.895 177.252 175.328 0.048 0.000 1.084 198 H CA 2.267 58.335 56.048 0.032 0.000 1.261 198 H CB -0.246 29.622 29.762 0.175 0.000 1.360 198 H HN 0.467 nan 8.280 nan 0.000 0.487 199 M N 0.482 120.212 119.600 0.217 0.000 2.159 199 M HA -0.049 4.423 4.480 -0.014 0.000 0.263 199 M C 2.418 178.765 176.300 0.078 0.000 1.063 199 M CA 1.493 56.877 55.300 0.140 0.000 1.110 199 M CB -0.418 32.249 32.600 0.113 0.000 1.374 199 M HN 0.267 nan 8.290 nan 0.000 0.411 200 A N -0.597 122.271 122.820 0.079 0.000 1.929 200 A HA -0.040 4.272 4.320 -0.014 0.000 0.216 200 A C 2.160 179.860 177.584 0.193 0.000 1.176 200 A CA 1.361 53.489 52.037 0.151 0.000 0.628 200 A CB -0.831 18.275 19.000 0.177 0.000 0.816 200 A HN 0.516 nan 8.150 nan 0.000 0.444 201 I N -0.297 120.292 120.570 0.032 0.000 2.286 201 I HA -0.211 3.950 4.170 -0.014 0.000 0.245 201 I C 2.895 179.020 176.117 0.013 0.000 1.104 201 I CA 0.997 62.262 61.300 -0.059 0.000 1.397 201 I CB -0.302 37.500 38.000 -0.329 0.000 1.072 201 I HN 0.339 nan 8.210 nan 0.000 0.417 202 A N 0.847 123.713 122.820 0.077 0.000 1.969 202 A HA -0.052 4.259 4.320 -0.014 0.000 0.218 202 A C 2.378 180.018 177.584 0.093 0.000 1.169 202 A CA 1.713 53.875 52.037 0.209 0.000 0.635 202 A CB -1.138 18.059 19.000 0.328 0.000 0.810 202 A HN 0.458 nan 8.150 nan 0.000 0.445 203 G N -1.538 107.281 108.800 0.032 0.000 2.395 203 G HA2 -0.040 3.911 3.960 -0.014 0.000 0.214 203 G HA3 -0.040 3.911 3.960 -0.014 0.000 0.214 203 G C 1.277 176.086 174.900 -0.151 0.000 1.177 203 G CA 0.807 45.848 45.100 -0.098 0.000 0.794 203 G HN 0.400 nan 8.290 nan 0.000 0.532 204 F N 2.056 121.976 119.950 -0.050 0.000 2.325 204 F HA 0.011 4.530 4.527 -0.013 0.000 0.299 204 F C 3.015 178.765 175.800 -0.084 0.000 1.090 204 F CA 1.360 59.318 58.000 -0.069 0.000 1.392 204 F CB 0.203 39.177 39.000 -0.044 0.000 1.053 204 F HN 0.248 nan 8.300 nan 0.000 0.521 205 S N -0.634 115.125 115.700 0.097 0.000 2.458 205 S HA 0.094 4.555 4.470 -0.014 0.000 0.223 205 S C 2.200 176.820 174.600 0.033 0.000 1.019 205 S CA 0.421 58.645 58.200 0.040 0.000 0.937 205 S CB -0.583 62.637 63.200 0.033 0.000 0.788 205 S HN 0.175 nan 8.310 nan 0.000 0.511 206 A N 2.568 125.403 122.820 0.025 0.000 1.902 206 A HA -0.031 4.281 4.320 -0.014 0.000 0.217 206 A C 2.319 179.901 177.584 -0.003 0.000 1.181 206 A CA 1.810 53.851 52.037 0.007 0.000 0.623 206 A CB -1.073 17.921 19.000 -0.011 0.000 0.818 206 A HN 0.812 nan 8.150 nan 0.000 0.443 207 S N -2.188 113.502 115.700 -0.017 0.000 2.631 207 S HA 0.193 4.654 4.470 -0.014 0.000 0.217 207 S C 0.826 175.456 174.600 0.049 0.000 0.958 207 S CA 0.216 58.413 58.200 -0.004 0.000 0.920 207 S CB 0.030 63.189 63.200 -0.068 0.000 0.776 207 S HN 0.414 nan 8.310 nan 0.000 0.517 208 R N -0.569 119.959 120.500 0.046 0.000 3.875 208 R HA -0.211 4.121 4.340 -0.014 0.000 0.321 208 R C 1.044 177.389 176.300 0.075 0.000 1.196 208 R CA 0.854 56.983 56.100 0.049 0.000 0.868 208 R CB -2.276 28.052 30.300 0.048 0.000 1.333 208 R HN 0.701 nan 8.270 nan 0.000 0.522 209 A N -0.045 122.847 122.820 0.119 0.000 2.072 209 A HA 0.172 4.484 4.320 -0.014 0.000 0.216 209 A C 1.207 178.713 177.584 -0.131 0.000 1.156 209 A CA 0.363 52.519 52.037 0.198 0.000 0.701 209 A CB 0.261 19.579 19.000 0.530 0.000 0.816 209 A HN 0.181 nan 8.150 nan 0.000 0.458 210 L N 0.107 121.185 121.223 -0.242 0.000 2.357 210 L HA 0.308 4.639 4.340 -0.014 0.000 0.273 210 L C 0.734 177.470 176.870 -0.222 0.000 1.080 210 L CA -0.517 54.064 54.840 -0.431 0.000 0.803 210 L CB 1.576 43.428 42.059 -0.346 0.000 1.174 210 L HN 0.184 nan 8.230 nan 0.000 0.443 211 S N 0.165 115.735 115.700 -0.217 0.000 2.565 211 S HA 0.127 4.589 4.470 -0.014 0.000 0.276 211 S C 0.817 175.360 174.600 -0.095 0.000 1.326 211 S CA -0.529 57.604 58.200 -0.111 0.000 1.045 211 S CB 0.842 63.995 63.200 -0.078 0.000 0.918 211 S HN 0.676 nan 8.310 nan 0.000 0.505 212 T N 3.266 117.785 114.554 -0.058 0.000 3.060 212 T HA 0.138 4.480 4.350 -0.014 0.000 0.249 212 T C 0.712 175.401 174.700 -0.019 0.000 1.079 212 T CA -0.351 61.721 62.100 -0.047 0.000 1.013 212 T CB -0.326 68.528 68.868 -0.024 0.000 0.975 212 T HN 0.605 nan 8.240 nan 0.000 0.518 213 N N 2.737 121.427 118.700 -0.016 0.000 2.359 213 N HA -0.046 4.686 4.740 -0.014 0.000 0.261 213 N C -0.012 175.510 175.510 0.021 0.000 1.267 213 N CA 0.380 53.430 53.050 -0.000 0.000 0.864 213 N CB 0.835 39.315 38.487 -0.013 0.000 1.063 213 N HN 0.060 nan 8.380 nan 0.000 0.474 214 D N 0.660 121.089 120.400 0.047 0.000 2.346 214 D HA -0.036 4.596 4.640 -0.014 0.000 0.206 214 D C -0.161 176.167 176.300 0.046 0.000 1.001 214 D CA 0.382 54.432 54.000 0.084 0.000 0.871 214 D CB -0.008 40.861 40.800 0.115 0.000 0.943 214 D HN 0.707 nan 8.370 nan 0.000 0.518 215 D N -0.192 120.217 120.400 0.016 0.000 2.308 215 D HA 0.089 4.721 4.640 -0.014 0.000 0.251 215 D C 1.071 177.358 176.300 -0.022 0.000 1.127 215 D CA -0.228 53.768 54.000 -0.006 0.000 0.876 215 D CB 0.889 41.675 40.800 -0.023 0.000 1.176 215 D HN -0.083 nan 8.370 nan 0.000 0.446 216 I N 2.135 122.697 120.570 -0.014 0.000 2.617 216 I HA -0.072 4.089 4.170 -0.014 0.000 0.256 216 I C 1.648 177.727 176.117 -0.063 0.000 1.167 216 I CA 0.572 61.872 61.300 0.001 0.000 1.469 216 I CB -0.145 37.877 38.000 0.036 0.000 1.098 216 I HN 0.476 nan 8.210 nan 0.000 0.436 217 E N 0.151 120.265 120.200 -0.143 0.000 2.418 217 E HA -0.106 4.235 4.350 -0.014 0.000 0.197 217 E C 1.598 177.717 176.600 -0.803 0.000 1.026 217 E CA 1.368 57.554 56.400 -0.356 0.000 0.862 217 E CB 0.070 29.678 29.700 -0.154 0.000 0.799 217 E HN 0.540 nan 8.360 nan 0.000 0.518 218 T N -4.835 109.450 114.554 -0.449 0.000 3.130 218 T HA 0.425 4.766 4.350 -0.014 0.000 0.288 218 T C 1.731 176.344 174.700 -0.146 0.000 0.936 218 T CA 0.170 62.074 62.100 -0.328 0.000 0.897 218 T CB 0.241 69.011 68.868 -0.162 0.000 1.178 218 T HN 0.043 nan 8.240 nan 0.000 0.543 219 A N 1.072 123.833 122.820 -0.099 0.000 1.869 219 A HA -0.007 4.305 4.320 -0.014 0.000 0.218 219 A C 1.588 179.184 177.584 0.020 0.000 1.203 219 A CA 1.431 53.457 52.037 -0.019 0.000 0.638 219 A CB -1.208 17.796 19.000 0.007 0.000 0.831 219 A HN 0.797 nan 8.150 nan 0.000 0.450 220 C N 1.333 120.686 119.300 0.088 0.000 2.264 220 C HA 0.704 5.156 4.460 -0.014 0.000 0.324 220 C C 0.179 175.278 174.990 0.182 0.000 1.267 220 C CA -0.766 58.324 59.018 0.120 0.000 1.618 220 C CB -0.628 27.191 27.740 0.131 0.000 2.278 220 C HN 0.524 nan 8.230 nan 0.000 0.499 221 R N 4.553 125.112 120.500 0.098 0.000 2.734 221 R HA 0.343 4.675 4.340 -0.014 0.000 0.268 221 R C -3.153 173.176 176.300 0.048 0.000 1.785 221 R CA -1.435 54.732 56.100 0.112 0.000 1.461 221 R CB 0.278 30.631 30.300 0.088 0.000 1.308 221 R HN 0.363 nan 8.270 nan 0.000 0.586 222 P HA -0.038 nan 4.420 nan 0.000 0.264 222 P C -0.345 176.977 177.300 0.038 0.000 1.183 222 P CA 0.340 63.360 63.100 -0.133 0.000 0.763 222 P CB 0.041 31.698 31.700 -0.071 0.000 0.807 223 F N -0.958 118.992 119.950 0.000 0.000 2.973 223 F HA -0.268 4.253 4.527 -0.011 0.000 0.299 223 F C 0.842 176.645 175.800 0.005 0.000 0.737 223 F CA 0.951 58.950 58.000 -0.002 0.000 1.151 223 F CB -1.836 37.159 39.000 -0.009 0.000 1.440 223 F HN 0.349 nan 8.300 nan 0.000 0.367 224 Q N 0.625 120.497 119.800 0.121 0.000 2.215 224 Q HA 0.402 4.734 4.340 -0.014 0.000 0.256 224 Q C 0.277 176.308 176.000 0.051 0.000 0.972 224 Q CA -0.714 55.142 55.803 0.088 0.000 0.889 224 Q CB 0.941 29.727 28.738 0.079 0.000 1.281 224 Q HN 0.354 nan 8.270 nan 0.000 0.456 225 E N -0.246 119.980 120.200 0.043 0.000 2.366 225 E HA 0.257 4.598 4.350 -0.014 0.000 0.266 225 E C 0.455 177.066 176.600 0.018 0.000 1.015 225 E CA 0.889 57.305 56.400 0.028 0.000 0.906 225 E CB 0.148 29.862 29.700 0.024 0.000 0.979 225 E HN 0.841 nan 8.360 nan 0.000 0.443 226 G N 3.804 112.612 108.800 0.013 0.000 2.213 226 G HA2 -0.330 3.621 3.960 -0.014 0.000 0.226 226 G HA3 -0.330 3.621 3.960 -0.014 0.000 0.226 226 G C 0.160 175.062 174.900 0.003 0.000 0.992 226 G CA 0.122 45.226 45.100 0.007 0.000 0.632 226 G HN 0.651 nan 8.290 nan 0.000 0.511 227 R N 0.801 121.304 120.500 0.005 0.000 2.486 227 R HA 0.313 4.645 4.340 -0.014 0.000 0.303 227 R C -0.027 176.272 176.300 -0.002 0.000 0.958 227 R CA 0.963 57.062 56.100 -0.002 0.000 1.077 227 R CB 0.191 30.481 30.300 -0.016 0.000 0.921 227 R HN 0.336 nan 8.270 nan 0.000 0.406 228 D N 2.435 122.833 120.400 -0.004 0.000 2.696 228 D HA 0.245 4.876 4.640 -0.014 0.000 0.269 228 D C 0.318 176.614 176.300 -0.006 0.000 1.319 228 D CA -0.011 53.987 54.000 -0.002 0.000 0.826 228 D CB 0.545 41.341 40.800 -0.007 0.000 1.086 228 D HN 0.870 nan 8.370 nan 0.000 0.481 229 G N 0.489 109.293 108.800 0.008 0.000 2.440 229 G HA2 0.127 4.079 3.960 -0.014 0.000 0.684 229 G HA3 0.127 4.079 3.960 -0.014 0.000 0.684 229 G C -0.484 174.431 174.900 0.024 0.000 1.309 229 G CA -0.715 44.398 45.100 0.022 0.000 0.931 229 G HN 0.311 nan 8.290 nan 0.000 0.612 230 F N -0.519 119.445 119.950 0.023 0.000 2.403 230 F HA 0.774 5.292 4.527 -0.015 0.000 0.320 230 F C 0.365 176.170 175.800 0.009 0.000 1.176 230 F CA -1.195 56.811 58.000 0.010 0.000 1.206 230 F CB 1.006 40.035 39.000 0.049 0.000 1.235 230 F HN 0.433 nan 8.300 nan 0.000 0.565 231 V N 4.076 124.117 119.914 0.211 0.000 2.417 231 V HA 0.231 4.342 4.120 -0.014 0.000 0.291 231 V C 0.202 176.444 176.094 0.246 0.000 1.024 231 V CA -0.922 61.427 62.300 0.081 0.000 0.861 231 V CB 1.290 33.154 31.823 0.068 0.000 0.985 231 V HN 0.984 nan 8.190 nan 0.000 0.436 232 M N 3.778 123.445 119.600 0.110 0.000 2.248 232 M HA 0.481 4.953 4.480 -0.014 0.000 0.345 232 M C 0.446 176.787 176.300 0.068 0.000 1.243 232 M CA 0.616 55.993 55.300 0.128 0.000 1.090 232 M CB 0.389 32.987 32.600 -0.002 0.000 1.683 232 M HN 0.877 nan 8.290 nan 0.000 0.450 233 G N 3.692 112.518 108.800 0.043 0.000 2.680 233 G HA2 0.609 4.561 3.960 -0.014 0.000 0.290 233 G HA3 0.609 4.561 3.960 -0.014 0.000 0.290 233 G C -1.891 173.017 174.900 0.015 0.000 1.355 233 G CA -0.720 44.398 45.100 0.030 0.000 0.903 233 G HN 0.782 nan 8.290 nan 0.000 0.474 234 E N -1.096 119.117 120.200 0.022 0.000 2.320 234 E HA 0.838 5.179 4.350 -0.014 0.000 0.264 234 E C 0.096 176.685 176.600 -0.018 0.000 0.923 234 E CA -0.681 55.756 56.400 0.061 0.000 0.796 234 E CB 2.477 32.273 29.700 0.158 0.000 1.262 234 E HN 1.571 nan 8.360 nan 0.000 0.428 235 G N -0.305 108.518 108.800 0.037 0.000 2.320 235 G HA2 0.451 4.403 3.960 -0.014 0.000 0.274 235 G HA3 0.451 4.403 3.960 -0.014 0.000 0.274 235 G C -1.683 173.232 174.900 0.025 0.000 1.324 235 G CA -0.366 44.655 45.100 -0.132 0.000 0.957 235 G HN 1.122 nan 8.290 nan 0.000 0.481 236 A N -1.302 121.479 122.820 -0.065 0.000 2.540 236 A HA 0.894 5.206 4.320 -0.014 0.000 0.297 236 A C -0.228 177.309 177.584 -0.079 0.000 1.056 236 A CA 0.540 52.566 52.037 -0.019 0.000 0.700 236 A CB 1.536 20.552 19.000 0.027 0.000 1.280 236 A HN 2.384 nan 8.150 nan 0.000 0.398 237 G N 1.939 110.699 108.800 -0.067 0.000 2.660 237 G HA2 0.570 4.522 3.960 -0.014 0.000 0.305 237 G HA3 0.570 4.522 3.960 -0.014 0.000 0.305 237 G C -0.818 174.037 174.900 -0.075 0.000 1.329 237 G CA -0.251 44.783 45.100 -0.110 0.000 1.000 237 G HN 0.490 nan 8.290 nan 0.000 0.514 238 I N 2.536 123.057 120.570 -0.081 0.000 2.509 238 I HA 0.492 4.653 4.170 -0.014 0.000 0.293 238 I C -0.832 175.247 176.117 -0.064 0.000 1.020 238 I CA -1.176 60.096 61.300 -0.048 0.000 1.088 238 I CB 1.772 39.755 38.000 -0.028 0.000 1.267 238 I HN 0.154 nan 8.210 nan 0.000 0.430 239 L N 5.841 127.043 121.223 -0.036 0.000 2.346 239 L HA 0.558 4.890 4.340 -0.014 0.000 0.274 239 L C -0.244 176.627 176.870 0.002 0.000 1.007 239 L CA -0.730 54.089 54.840 -0.035 0.000 0.818 239 L CB 2.090 44.136 42.059 -0.022 0.000 1.284 239 L HN 0.211 nan 8.230 nan 0.000 0.424 240 V N 4.624 124.545 119.914 0.011 0.000 2.347 240 V HA 0.487 4.599 4.120 -0.014 0.000 0.280 240 V C -0.052 176.063 176.094 0.034 0.000 1.021 240 V CA -0.536 61.780 62.300 0.028 0.000 0.847 240 V CB 1.234 33.076 31.823 0.032 0.000 0.990 240 V HN 0.628 nan 8.190 nan 0.000 0.444 241 I N 2.115 122.706 120.570 0.035 0.000 2.530 241 I HA 0.833 4.995 4.170 -0.014 0.000 0.297 241 I C -0.411 175.725 176.117 0.032 0.000 1.011 241 I CA -0.416 60.906 61.300 0.037 0.000 1.107 241 I CB 2.077 40.105 38.000 0.047 0.000 1.285 241 I HN 0.519 nan 8.210 nan 0.000 0.436 242 E N 3.099 123.313 120.200 0.023 0.000 2.416 242 E HA 0.373 4.714 4.350 -0.014 0.000 0.273 242 E C -0.962 175.648 176.600 0.016 0.000 0.935 242 E CA -1.062 55.346 56.400 0.013 0.000 0.784 242 E CB 2.178 31.874 29.700 -0.006 0.000 1.301 242 E HN 0.821 nan 8.360 nan 0.000 0.454 243 S N 0.573 116.282 115.700 0.014 0.000 2.579 243 S HA 0.015 4.476 4.470 -0.014 0.000 0.275 243 S C 0.956 175.556 174.600 -0.000 0.000 1.345 243 S CA -0.534 57.676 58.200 0.017 0.000 1.031 243 S CB 0.729 63.937 63.200 0.013 0.000 0.892 243 S HN 0.571 nan 8.310 nan 0.000 0.529 244 L N 1.602 122.830 121.223 0.009 0.000 2.017 244 L HA -0.046 4.285 4.340 -0.014 0.000 0.208 244 L C 2.571 179.439 176.870 -0.004 0.000 1.073 244 L CA 1.937 56.772 54.840 -0.008 0.000 0.745 244 L CB -1.248 40.840 42.059 0.048 0.000 0.894 244 L HN 0.967 nan 8.230 nan 0.000 0.432 245 E N -0.952 119.256 120.200 0.014 0.000 2.068 245 E HA -0.329 4.012 4.350 -0.014 0.000 0.207 245 E C 2.255 178.855 176.600 0.000 0.000 1.032 245 E CA 2.015 58.422 56.400 0.012 0.000 0.839 245 E CB -0.359 29.349 29.700 0.013 0.000 0.758 245 E HN 0.557 nan 8.360 nan 0.000 0.457 246 S N -0.353 115.345 115.700 -0.004 0.000 2.353 246 S HA -0.200 4.262 4.470 -0.014 0.000 0.222 246 S C 2.024 176.612 174.600 -0.019 0.000 1.035 246 S CA 1.446 59.642 58.200 -0.008 0.000 1.025 246 S CB -0.226 62.971 63.200 -0.004 0.000 0.902 246 S HN 0.392 nan 8.310 nan 0.000 0.440 247 A N 0.895 123.694 122.820 -0.035 0.000 1.883 247 A HA -0.183 4.129 4.320 -0.014 0.000 0.217 247 A C 2.139 179.689 177.584 -0.056 0.000 1.186 247 A CA 1.842 53.843 52.037 -0.059 0.000 0.624 247 A CB -0.873 18.064 19.000 -0.105 0.000 0.822 247 A HN 0.723 nan 8.150 nan 0.000 0.444 248 Q N -0.863 118.909 119.800 -0.047 0.000 2.119 248 Q HA -0.052 4.279 4.340 -0.014 0.000 0.201 248 Q C 2.385 178.379 176.000 -0.010 0.000 0.972 248 Q CA 1.164 56.953 55.803 -0.023 0.000 0.847 248 Q CB -0.356 28.385 28.738 0.004 0.000 0.903 248 Q HN 0.693 nan 8.270 nan 0.000 0.433 249 A N 2.011 124.826 122.820 -0.008 0.000 1.930 249 A HA -0.188 4.124 4.320 -0.014 0.000 0.217 249 A C 1.988 179.569 177.584 -0.006 0.000 1.175 249 A CA 1.461 53.496 52.037 -0.003 0.000 0.627 249 A CB -0.366 18.634 19.000 -0.001 0.000 0.815 249 A HN 0.390 nan 8.150 nan 0.000 0.443 250 R N -1.250 119.243 120.500 -0.012 0.000 2.334 250 R HA 0.343 4.675 4.340 -0.014 0.000 0.216 250 R C 0.817 177.108 176.300 -0.016 0.000 0.905 250 R CA 0.581 56.674 56.100 -0.012 0.000 1.064 250 R CB -0.528 29.765 30.300 -0.011 0.000 1.046 250 R HN 0.806 nan 8.270 nan 0.000 0.508 251 G N 0.972 109.760 108.800 -0.021 0.000 2.417 251 G HA2 -0.163 3.789 3.960 -0.014 0.000 0.291 251 G HA3 -0.163 3.789 3.960 -0.014 0.000 0.291 251 G C -0.151 174.726 174.900 -0.039 0.000 1.094 251 G CA 0.081 45.166 45.100 -0.025 0.000 1.146 251 G HN 0.662 nan 8.290 nan 0.000 0.519 252 A N 0.650 123.436 122.820 -0.057 0.000 2.337 252 A HA 0.792 5.104 4.320 -0.014 0.000 0.329 252 A C 0.336 177.851 177.584 -0.116 0.000 1.146 252 A CA -0.597 51.394 52.037 -0.077 0.000 0.800 252 A CB 0.841 19.799 19.000 -0.071 0.000 1.220 252 A HN 0.616 nan 8.150 nan 0.000 0.472 253 N N 0.373 118.989 118.700 -0.140 0.000 2.513 253 N HA 0.361 5.093 4.740 -0.014 0.000 0.268 253 N C -0.858 174.489 175.510 -0.270 0.000 1.180 253 N CA 0.290 53.221 53.050 -0.198 0.000 0.948 253 N CB 0.645 38.992 38.487 -0.235 0.000 1.083 253 N HN 0.563 nan 8.380 nan 0.000 0.455 254 I N 2.435 122.842 120.570 -0.272 0.000 2.354 254 I HA 0.109 4.270 4.170 -0.014 0.000 0.292 254 I C 0.113 176.109 176.117 -0.201 0.000 0.989 254 I CA -0.457 60.679 61.300 -0.273 0.000 1.188 254 I CB 0.990 38.704 38.000 -0.477 0.000 1.342 254 I HN 0.662 nan 8.210 nan 0.000 0.457 255 Y N 4.858 125.108 120.300 -0.083 0.000 2.206 255 Y HA 0.294 4.834 4.550 -0.017 0.000 0.292 255 Y C 1.221 177.103 175.900 -0.031 0.000 1.123 255 Y CA 0.885 58.947 58.100 -0.063 0.000 1.142 255 Y CB 0.251 38.655 38.460 -0.092 0.000 1.006 255 Y HN 0.685 nan 8.280 nan 0.000 0.518 256 A N -0.798 122.112 122.820 0.151 0.000 2.522 256 A HA 0.368 4.679 4.320 -0.014 0.000 0.291 256 A C -1.572 176.083 177.584 0.117 0.000 1.039 256 A CA -0.840 51.279 52.037 0.137 0.000 0.643 256 A CB 0.669 19.743 19.000 0.124 0.000 1.310 256 A HN 0.056 nan 8.150 nan 0.000 0.436 257 E N 0.139 120.423 120.200 0.140 0.000 2.214 257 E HA 0.653 4.994 4.350 -0.014 0.000 0.274 257 E C -1.169 175.454 176.600 0.040 0.000 0.977 257 E CA -0.604 55.854 56.400 0.097 0.000 0.827 257 E CB 1.018 30.805 29.700 0.146 0.000 1.130 257 E HN 0.483 nan 8.360 nan 0.000 0.394 258 I N 4.643 125.140 120.570 -0.121 0.000 2.321 258 I HA 0.108 4.269 4.170 -0.014 0.000 0.291 258 I C 0.909 176.686 176.117 -0.566 0.000 0.998 258 I CA -0.347 60.655 61.300 -0.497 0.000 1.227 258 I CB 1.353 38.860 38.000 -0.822 0.000 1.368 258 I HN 0.467 nan 8.210 nan 0.000 0.466 259 V N 2.094 121.758 119.914 -0.416 0.000 3.562 259 V HA 0.563 4.674 4.120 -0.014 0.000 0.270 259 V C 0.583 176.704 176.094 0.045 0.000 1.418 259 V CA 0.130 62.391 62.300 -0.065 0.000 1.033 259 V CB 0.469 32.351 31.823 0.099 0.000 0.820 259 V HN 0.708 nan 8.190 nan 0.000 0.441 260 G N -0.447 108.281 108.800 -0.120 0.000 2.667 260 G HA2 0.598 4.549 3.960 -0.014 0.000 0.298 260 G HA3 0.598 4.549 3.960 -0.014 0.000 0.298 260 G C -2.349 172.610 174.900 0.098 0.000 1.377 260 G CA -0.718 44.423 45.100 0.068 0.000 0.964 260 G HN 0.398 nan 8.290 nan 0.000 0.493 261 Y N 0.772 121.122 120.300 0.083 0.000 2.401 261 Y HA 0.676 5.217 4.550 -0.015 0.000 0.330 261 Y C -0.292 175.625 175.900 0.029 0.000 1.071 261 Y CA -1.088 57.044 58.100 0.052 0.000 1.049 261 Y CB 1.872 40.444 38.460 0.187 0.000 1.239 261 Y HN 0.896 nan 8.280 nan 0.000 0.437 262 G N 2.566 111.184 108.800 -0.302 0.000 2.591 262 G HA2 0.553 4.504 3.960 -0.014 0.000 0.306 262 G HA3 0.553 4.504 3.960 -0.014 0.000 0.306 262 G C -1.579 173.059 174.900 -0.437 0.000 1.334 262 G CA -0.933 43.934 45.100 -0.388 0.000 0.981 262 G HN 0.715 nan 8.290 nan 0.000 0.491 263 T N -0.411 113.904 114.554 -0.399 0.000 2.952 263 T HA 0.763 5.105 4.350 -0.014 0.000 0.305 263 T C -0.145 174.487 174.700 -0.112 0.000 1.064 263 T CA 0.007 61.981 62.100 -0.211 0.000 1.008 263 T CB 1.578 70.329 68.868 -0.194 0.000 1.078 263 T HN 1.190 nan 8.240 nan 0.000 0.459 264 T N 1.009 115.537 114.554 -0.043 0.000 2.838 264 T HA 0.865 5.206 4.350 -0.014 0.000 0.292 264 T C 0.031 174.742 174.700 0.019 0.000 1.113 264 T CA -0.735 61.353 62.100 -0.021 0.000 1.008 264 T CB 1.602 70.451 68.868 -0.031 0.000 1.259 264 T HN 0.919 nan 8.240 nan 0.000 0.520 265 G N -0.295 108.516 108.800 0.017 0.000 2.495 265 G HA2 0.522 4.474 3.960 -0.014 0.000 0.318 265 G HA3 0.522 4.474 3.960 -0.014 0.000 0.318 265 G C -0.154 174.752 174.900 0.011 0.000 1.257 265 G CA -0.709 44.404 45.100 0.020 0.000 0.962 265 G HN 0.641 nan 8.290 nan 0.000 0.483 266 D N 1.652 122.058 120.400 0.010 0.000 2.149 266 D HA 0.018 4.650 4.640 -0.014 0.000 0.201 266 D C 2.174 178.524 176.300 0.083 0.000 0.972 266 D CA 1.574 55.599 54.000 0.042 0.000 0.835 266 D CB -0.026 40.816 40.800 0.070 0.000 0.966 266 D HN 0.905 nan 8.370 nan 0.000 0.476 267 A N -0.750 122.110 122.820 0.066 0.000 2.745 267 A HA -0.292 4.020 4.320 -0.014 0.000 0.296 267 A C 0.596 178.261 177.584 0.136 0.000 1.500 267 A CA 1.548 53.627 52.037 0.069 0.000 0.766 267 A CB -2.277 16.754 19.000 0.052 0.000 1.030 267 A HN 0.488 nan 8.150 nan 0.000 0.489 268 Y N -0.941 119.367 120.300 0.014 0.000 2.972 268 Y HA 0.436 4.977 4.550 -0.014 0.000 0.211 268 Y C 1.003 176.961 175.900 0.097 0.000 0.969 268 Y CA 1.201 59.331 58.100 0.050 0.000 1.574 268 Y CB 0.489 38.983 38.460 0.056 0.000 1.364 268 Y HN 0.603 nan 8.280 nan 0.000 0.467 269 H N -0.196 118.882 119.070 0.013 0.000 2.821 269 H HA 0.269 4.816 4.556 -0.014 0.000 0.373 269 H C 0.080 175.428 175.328 0.032 0.000 1.165 269 H CA -0.305 55.703 56.048 -0.068 0.000 1.154 269 H CB 2.506 32.255 29.762 -0.021 0.000 1.765 269 H HN 0.424 nan 8.280 nan 0.000 0.549 270 I N 2.378 122.758 120.570 -0.317 0.000 2.676 270 I HA -0.159 4.002 4.170 -0.014 0.000 0.259 270 I C 1.614 177.824 176.117 0.155 0.000 1.194 270 I CA 1.932 63.172 61.300 -0.100 0.000 1.473 270 I CB -0.042 37.847 38.000 -0.184 0.000 1.096 270 I HN 0.735 nan 8.210 nan 0.000 0.443 271 T N -3.126 111.673 114.554 0.408 0.000 3.010 271 T HA 0.508 4.849 4.350 -0.014 0.000 0.253 271 T C 0.788 175.786 174.700 0.496 0.000 0.939 271 T CA 0.211 62.644 62.100 0.555 0.000 0.910 271 T CB -0.367 68.773 68.868 0.454 0.000 1.226 271 T HN 0.141 nan 8.240 nan 0.000 0.508 272 A N 3.174 126.273 122.820 0.465 0.000 2.309 272 A HA 0.727 5.039 4.320 -0.014 0.000 0.298 272 A C -2.735 174.990 177.584 0.234 0.000 1.165 272 A CA -1.656 50.504 52.037 0.204 0.000 0.821 272 A CB 0.078 19.030 19.000 -0.080 0.000 1.102 272 A HN 0.202 nan 8.150 nan 0.000 0.500 273 P HA 0.298 nan 4.420 nan 0.000 0.269 273 P C -0.184 177.109 177.300 -0.013 0.000 1.215 273 P CA 0.037 63.167 63.100 0.050 0.000 0.780 273 P CB 0.643 32.343 31.700 0.001 0.000 0.898 274 A N 4.331 127.085 122.820 -0.111 0.000 2.440 274 A HA 0.369 4.681 4.320 -0.014 0.000 0.251 274 A C -2.121 175.247 177.584 -0.359 0.000 1.089 274 A CA -1.196 50.586 52.037 -0.424 0.000 0.779 274 A CB -1.166 17.675 19.000 -0.266 0.000 1.022 274 A HN 0.406 nan 8.150 nan 0.000 0.492 275 P HA 0.066 nan 4.420 nan 0.000 0.265 275 P C 0.054 177.261 177.300 -0.156 0.000 1.187 275 P CA 0.534 63.484 63.100 -0.250 0.000 0.766 275 P CB 0.321 31.877 31.700 -0.240 0.000 0.820 276 E N 1.416 121.563 120.200 -0.088 0.000 3.496 276 E HA -0.235 4.107 4.350 -0.014 0.000 0.300 276 E C 0.929 177.504 176.600 -0.042 0.000 0.877 276 E CA 1.286 57.656 56.400 -0.051 0.000 1.050 276 E CB -2.233 27.440 29.700 -0.046 0.000 1.532 276 E HN 0.968 nan 8.360 nan 0.000 0.447 277 G N 1.375 110.141 108.800 -0.056 0.000 2.379 277 G HA2 -0.410 3.542 3.960 -0.014 0.000 0.297 277 G HA3 -0.410 3.542 3.960 -0.014 0.000 0.297 277 G C 0.775 175.653 174.900 -0.038 0.000 1.004 277 G CA 1.126 46.203 45.100 -0.039 0.000 0.921 277 G HN 0.431 nan 8.290 nan 0.000 0.511 278 E N 0.092 120.255 120.200 -0.061 0.000 2.085 278 E HA -0.151 4.191 4.350 -0.014 0.000 0.194 278 E C 2.557 179.134 176.600 -0.038 0.000 0.994 278 E CA 2.068 58.439 56.400 -0.050 0.000 0.801 278 E CB -0.777 28.883 29.700 -0.066 0.000 0.743 278 E HN 0.598 nan 8.360 nan 0.000 0.453 279 G N 0.359 109.134 108.800 -0.041 0.000 2.402 279 G HA2 -0.206 3.745 3.960 -0.014 0.000 0.216 279 G HA3 -0.206 3.745 3.960 -0.014 0.000 0.216 279 G C 1.679 176.563 174.900 -0.025 0.000 1.162 279 G CA 0.890 45.973 45.100 -0.029 0.000 0.777 279 G HN 0.437 nan 8.290 nan 0.000 0.539 280 G N 0.627 109.413 108.800 -0.023 0.000 2.422 280 G HA2 -0.148 3.803 3.960 -0.014 0.000 0.218 280 G HA3 -0.148 3.803 3.960 -0.014 0.000 0.218 280 G C 2.115 177.016 174.900 0.002 0.000 1.146 280 G CA 1.450 46.544 45.100 -0.010 0.000 0.769 280 G HN 0.421 nan 8.290 nan 0.000 0.547 281 S N 0.229 115.929 115.700 -0.000 0.000 2.355 281 S HA -0.062 4.399 4.470 -0.014 0.000 0.222 281 S C 2.397 176.980 174.600 -0.028 0.000 1.031 281 S CA 1.022 59.221 58.200 -0.002 0.000 0.993 281 S CB -0.186 63.011 63.200 -0.004 0.000 0.859 281 S HN 0.383 nan 8.310 nan 0.000 0.453 282 R N 1.101 121.581 120.500 -0.034 0.000 2.120 282 R HA 0.017 4.349 4.340 -0.014 0.000 0.234 282 R C 2.478 178.745 176.300 -0.054 0.000 1.123 282 R CA 1.175 57.248 56.100 -0.045 0.000 0.975 282 R CB -0.411 29.866 30.300 -0.040 0.000 0.866 282 R HN 0.401 nan 8.270 nan 0.000 0.446 283 A N 0.734 123.526 122.820 -0.046 0.000 1.898 283 A HA -0.134 4.177 4.320 -0.014 0.000 0.216 283 A C 2.124 179.678 177.584 -0.049 0.000 1.181 283 A CA 1.175 53.179 52.037 -0.055 0.000 0.620 283 A CB -0.331 18.647 19.000 -0.037 0.000 0.819 283 A HN 0.172 nan 8.150 nan 0.000 0.442 284 M N -1.484 118.099 119.600 -0.028 0.000 2.132 284 M HA -0.180 4.291 4.480 -0.014 0.000 0.263 284 M C 2.459 178.707 176.300 -0.087 0.000 1.065 284 M CA 1.848 57.132 55.300 -0.026 0.000 1.122 284 M CB -0.240 32.372 32.600 0.020 0.000 1.365 284 M HN 0.472 nan 8.290 nan 0.000 0.411 285 Q N 0.516 120.257 119.800 -0.099 0.000 2.079 285 Q HA -0.050 4.282 4.340 -0.014 0.000 0.200 285 Q C 1.964 177.903 176.000 -0.101 0.000 0.974 285 Q CA 2.204 57.935 55.803 -0.119 0.000 0.840 285 Q CB -0.357 28.319 28.738 -0.103 0.000 0.898 285 Q HN 0.477 nan 8.270 nan 0.000 0.430 286 A N 0.182 122.948 122.820 -0.089 0.000 1.902 286 A HA -0.078 4.234 4.320 -0.014 0.000 0.217 286 A C 2.268 179.802 177.584 -0.084 0.000 1.181 286 A CA 1.935 53.917 52.037 -0.091 0.000 0.623 286 A CB -1.149 17.785 19.000 -0.110 0.000 0.818 286 A HN 0.483 nan 8.150 nan 0.000 0.443 287 A N -0.788 121.986 122.820 -0.076 0.000 1.933 287 A HA -0.090 4.221 4.320 -0.014 0.000 0.218 287 A C 2.245 179.802 177.584 -0.044 0.000 1.175 287 A CA 1.785 53.796 52.037 -0.042 0.000 0.628 287 A CB -0.485 18.503 19.000 -0.020 0.000 0.814 287 A HN 0.536 nan 8.150 nan 0.000 0.444 288 M N -0.759 118.792 119.600 -0.081 0.000 2.288 288 M HA -0.088 4.384 4.480 -0.014 0.000 0.266 288 M C 1.163 177.404 176.300 -0.098 0.000 1.072 288 M CA 1.148 56.381 55.300 -0.113 0.000 1.132 288 M CB -0.325 32.172 32.600 -0.171 0.000 1.386 288 M HN 0.266 nan 8.290 nan 0.000 0.432 289 D N 0.439 120.789 120.400 -0.083 0.000 2.178 289 D HA -0.150 4.482 4.640 -0.014 0.000 0.202 289 D C 1.483 177.760 176.300 -0.039 0.000 0.974 289 D CA 1.188 55.149 54.000 -0.066 0.000 0.841 289 D CB -0.321 40.440 40.800 -0.065 0.000 0.953 289 D HN 0.301 nan 8.370 nan 0.000 0.478 290 D N 0.341 120.726 120.400 -0.024 0.000 2.097 290 D HA -0.036 4.596 4.640 -0.014 0.000 0.197 290 D C 1.887 178.213 176.300 0.044 0.000 0.984 290 D CA 1.385 55.396 54.000 0.019 0.000 0.826 290 D CB -0.085 40.748 40.800 0.055 0.000 0.973 290 D HN 0.067 nan 8.370 nan 0.000 0.460 291 A N -0.618 122.218 122.820 0.026 0.000 2.119 291 A HA 0.296 4.608 4.320 -0.014 0.000 0.217 291 A C 1.804 179.392 177.584 0.006 0.000 1.153 291 A CA 1.398 53.456 52.037 0.035 0.000 0.692 291 A CB -0.661 18.341 19.000 0.004 0.000 0.799 291 A HN 0.522 nan 8.150 nan 0.000 0.458 292 G N -0.574 108.208 108.800 -0.029 0.000 2.182 292 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.248 292 G HA3 -0.218 3.733 3.960 -0.014 0.000 0.248 292 G C 0.126 174.974 174.900 -0.086 0.000 1.042 292 G CA 0.549 45.626 45.100 -0.039 0.000 0.775 292 G HN 1.451 nan 8.290 nan 0.000 0.501 293 I N -4.603 115.875 120.570 -0.153 0.000 3.264 293 I HA 1.000 5.162 4.170 -0.014 0.000 0.309 293 I C -0.157 175.841 176.117 -0.199 0.000 1.099 293 I CA -1.629 59.530 61.300 -0.236 0.000 0.989 293 I CB 1.852 39.553 38.000 -0.498 0.000 1.250 293 I HN 0.000 nan 8.210 nan 0.000 0.478 294 E N 0.865 120.943 120.200 -0.203 0.000 2.339 294 E HA 0.396 4.737 4.350 -0.014 0.000 0.262 294 E C -2.193 174.286 176.600 -0.201 0.000 0.934 294 E CA -1.709 54.583 56.400 -0.180 0.000 0.802 294 E CB 2.025 31.651 29.700 -0.124 0.000 1.275 294 E HN 0.396 nan 8.360 nan 0.000 0.427 295 P HA -0.201 nan 4.420 nan 0.000 0.217 295 P C 0.494 177.801 177.300 0.012 0.000 1.148 295 P CA 1.460 64.393 63.100 -0.278 0.000 0.828 295 P CB 0.203 31.674 31.700 -0.383 0.000 0.783 296 K N -0.404 119.993 120.400 -0.004 0.000 2.113 296 K HA -0.169 4.143 4.320 -0.014 0.000 0.208 296 K C 1.421 178.063 176.600 0.070 0.000 1.047 296 K CA 1.528 57.841 56.287 0.043 0.000 0.928 296 K CB -0.543 31.962 32.500 0.007 0.000 0.716 296 K HN 0.273 nan 8.250 nan 0.000 0.446 297 D N 0.395 120.803 120.400 0.013 0.000 2.347 297 D HA -0.045 4.587 4.640 -0.014 0.000 0.215 297 D C 0.131 176.527 176.300 0.160 0.000 0.976 297 D CA 0.584 54.605 54.000 0.035 0.000 0.884 297 D CB 0.224 40.885 40.800 -0.233 0.000 0.915 297 D HN -0.054 nan 8.370 nan 0.000 0.526 298 V N 2.031 122.050 119.914 0.175 0.000 2.385 298 V HA 0.044 4.156 4.120 -0.014 0.000 0.269 298 V C 0.802 177.053 176.094 0.261 0.000 1.043 298 V CA -0.148 62.317 62.300 0.276 0.000 0.906 298 V CB 1.543 33.584 31.823 0.363 0.000 0.995 298 V HN -0.168 nan 8.190 nan 0.000 0.467 299 Q N 3.082 123.033 119.800 0.253 0.000 2.297 299 Q HA 0.156 4.488 4.340 -0.014 0.000 0.203 299 Q C -0.093 176.049 176.000 0.236 0.000 0.931 299 Q CA 0.905 56.833 55.803 0.209 0.000 0.885 299 Q CB 0.292 29.142 28.738 0.188 0.000 0.991 299 Q HN 0.768 nan 8.270 nan 0.000 0.498 300 Y N -0.250 120.111 120.300 0.101 0.000 2.477 300 Y HA 0.596 5.141 4.550 -0.007 0.000 0.347 300 Y C -1.782 174.168 175.900 0.084 0.000 0.981 300 Y CA -2.026 56.113 58.100 0.066 0.000 1.033 300 Y CB 1.304 39.806 38.460 0.069 0.000 1.245 300 Y HN -0.042 nan 8.280 nan 0.000 0.455 301 L N 6.384 127.161 121.223 -0.742 0.000 2.457 301 L HA 0.483 4.815 4.340 -0.014 0.000 0.266 301 L C -1.406 174.964 176.870 -0.833 0.000 0.979 301 L CA -0.522 53.959 54.840 -0.597 0.000 0.857 301 L CB 1.049 42.928 42.059 -0.299 0.000 1.213 301 L HN 0.801 nan 8.230 nan 0.000 0.418 302 N N 3.808 122.083 118.700 -0.709 0.000 2.406 302 N HA 0.435 5.167 4.740 -0.014 0.000 0.265 302 N C 0.005 175.478 175.510 -0.062 0.000 1.203 302 N CA 0.162 53.045 53.050 -0.277 0.000 0.945 302 N CB 0.973 39.465 38.487 0.008 0.000 1.165 302 N HN 0.716 nan 8.380 nan 0.000 0.485 303 A N 2.720 125.540 122.820 -0.000 0.000 2.332 303 A HA 0.122 4.434 4.320 -0.014 0.000 0.258 303 A C 0.989 178.652 177.584 0.132 0.000 1.087 303 A CA -0.257 51.838 52.037 0.097 0.000 0.802 303 A CB 0.328 19.455 19.000 0.211 0.000 1.042 303 A HN 0.962 nan 8.150 nan 0.000 0.489 304 H N 1.452 120.529 119.070 0.011 0.000 2.357 304 H HA 0.078 4.625 4.556 -0.015 0.000 0.301 304 H C 1.577 176.823 175.328 -0.136 0.000 1.082 304 H CA 1.323 57.328 56.048 -0.072 0.000 1.342 304 H CB -0.610 29.090 29.762 -0.102 0.000 1.389 304 H HN 1.046 nan 8.280 nan 0.000 0.511 305 G N 0.842 109.540 108.800 -0.170 0.000 2.394 305 G HA2 -0.280 3.671 3.960 -0.014 0.000 0.264 305 G HA3 -0.280 3.671 3.960 -0.014 0.000 0.264 305 G C 0.901 175.511 174.900 -0.483 0.000 0.282 305 G CA 1.000 45.839 45.100 -0.435 0.000 1.090 305 G HN 0.726 nan 8.290 nan 0.000 0.486 306 T N -1.131 113.101 114.554 -0.537 0.000 3.086 306 T HA 0.422 4.763 4.350 -0.014 0.000 0.250 306 T C 1.291 175.882 174.700 -0.181 0.000 1.074 306 T CA 0.950 62.790 62.100 -0.435 0.000 0.988 306 T CB 0.400 68.924 68.868 -0.574 0.000 0.988 306 T HN 1.904 nan 8.240 nan 0.000 0.530 307 S N 1.093 116.646 115.700 -0.245 0.000 3.808 307 S HA -0.141 4.320 4.470 -0.014 0.000 0.312 307 S C 0.184 174.747 174.600 -0.061 0.000 1.134 307 S CA 0.598 58.713 58.200 -0.143 0.000 0.884 307 S CB -2.156 61.014 63.200 -0.049 0.000 0.918 307 S HN 1.218 nan 8.310 nan 0.000 0.523 308 T N -0.947 113.560 114.554 -0.078 0.000 2.855 308 T HA 0.693 5.035 4.350 -0.014 0.000 0.281 308 T C -1.465 173.216 174.700 -0.032 0.000 1.007 308 T CA -1.654 60.443 62.100 -0.006 0.000 1.009 308 T CB 1.761 70.662 68.868 0.056 0.000 0.983 308 T HN -0.045 nan 8.240 nan 0.000 0.455 309 P HA -0.192 nan 4.420 nan 0.000 0.213 309 P C 1.890 179.189 177.300 -0.002 0.000 1.176 309 P CA 1.392 64.492 63.100 0.000 0.000 0.919 309 P CB -0.232 31.478 31.700 0.016 0.000 0.791 310 V N -2.088 117.832 119.914 0.010 0.000 2.379 310 V HA -0.053 4.059 4.120 -0.014 0.000 0.245 310 V C 2.450 178.542 176.094 -0.004 0.000 1.044 310 V CA 2.128 64.433 62.300 0.009 0.000 1.036 310 V CB -2.331 29.505 31.823 0.021 0.000 0.664 310 V HN 0.133 nan 8.190 nan 0.000 0.453 311 G N 0.812 109.603 108.800 -0.016 0.000 2.511 311 G HA2 -0.290 3.661 3.960 -0.014 0.000 0.216 311 G HA3 -0.290 3.661 3.960 -0.014 0.000 0.216 311 G C 1.121 175.985 174.900 -0.061 0.000 1.218 311 G CA 1.383 46.459 45.100 -0.039 0.000 0.788 311 G HN 0.529 nan 8.290 nan 0.000 0.560 312 D N -0.036 120.282 120.400 -0.138 0.000 2.149 312 D HA -0.092 4.539 4.640 -0.014 0.000 0.198 312 D C 2.333 178.641 176.300 0.013 0.000 0.990 312 D CA 0.429 54.294 54.000 -0.225 0.000 0.839 312 D CB -0.250 40.275 40.800 -0.459 0.000 0.948 312 D HN 0.297 nan 8.370 nan 0.000 0.460 313 L N 0.251 121.487 121.223 0.021 0.000 2.005 313 L HA -0.173 4.159 4.340 -0.014 0.000 0.207 313 L C 1.661 178.563 176.870 0.054 0.000 1.072 313 L CA 1.328 56.203 54.840 0.058 0.000 0.744 313 L CB -0.127 41.952 42.059 0.033 0.000 0.895 313 L HN -0.067 nan 8.230 nan 0.000 0.433 314 N N -0.226 118.490 118.700 0.026 0.000 2.223 314 N HA -0.246 4.486 4.740 -0.014 0.000 0.185 314 N C 1.625 177.156 175.510 0.035 0.000 1.016 314 N CA 1.340 54.399 53.050 0.015 0.000 0.863 314 N CB -0.020 38.461 38.487 -0.009 0.000 0.983 314 N HN 0.425 nan 8.380 nan 0.000 0.429 315 E N 0.133 120.370 120.200 0.062 0.000 2.047 315 E HA -0.103 4.238 4.350 -0.014 0.000 0.191 315 E C 1.621 178.288 176.600 0.111 0.000 0.987 315 E CA 0.876 57.332 56.400 0.094 0.000 0.799 315 E CB 0.019 29.797 29.700 0.131 0.000 0.752 315 E HN 0.030 nan 8.360 nan 0.000 0.449 316 V N 1.572 121.573 119.914 0.146 0.000 2.332 316 V HA -0.290 3.822 4.120 -0.014 0.000 0.248 316 V C 2.379 178.506 176.094 0.055 0.000 1.055 316 V CA 2.094 64.451 62.300 0.095 0.000 1.038 316 V CB -0.491 31.399 31.823 0.112 0.000 0.651 316 V HN 0.273 nan 8.190 nan 0.000 0.450 317 K N -0.154 120.278 120.400 0.052 0.000 2.057 317 K HA -0.153 4.159 4.320 -0.014 0.000 0.207 317 K C 2.315 178.939 176.600 0.041 0.000 1.049 317 K CA 1.493 57.802 56.287 0.036 0.000 0.931 317 K CB -0.393 32.118 32.500 0.020 0.000 0.714 317 K HN 0.495 nan 8.250 nan 0.000 0.440 318 A N 1.502 124.351 122.820 0.048 0.000 1.877 318 A HA -0.145 4.166 4.320 -0.014 0.000 0.216 318 A C 2.119 179.769 177.584 0.110 0.000 1.186 318 A CA 1.262 53.334 52.037 0.058 0.000 0.620 318 A CB -0.540 18.491 19.000 0.051 0.000 0.822 318 A HN 0.173 nan 8.150 nan 0.000 0.443 319 I N -0.711 119.930 120.570 0.119 0.000 2.179 319 I HA -0.275 3.887 4.170 -0.014 0.000 0.242 319 I C 2.491 178.729 176.117 0.201 0.000 1.088 319 I CA 1.717 63.121 61.300 0.173 0.000 1.357 319 I CB -0.251 37.735 38.000 -0.024 0.000 1.051 319 I HN 0.248 nan 8.210 nan 0.000 0.409 320 K N 0.576 121.034 120.400 0.096 0.000 2.097 320 K HA -0.145 4.166 4.320 -0.014 0.000 0.206 320 K C 1.920 178.578 176.600 0.096 0.000 1.049 320 K CA 1.335 57.673 56.287 0.084 0.000 0.933 320 K CB -0.122 32.403 32.500 0.042 0.000 0.717 320 K HN 0.269 nan 8.250 nan 0.000 0.442 321 N N -0.182 118.566 118.700 0.079 0.000 2.142 321 N HA -0.097 4.634 4.740 -0.014 0.000 0.186 321 N C 1.688 177.226 175.510 0.047 0.000 1.023 321 N CA 1.514 54.594 53.050 0.050 0.000 0.852 321 N CB -0.404 38.100 38.487 0.027 0.000 0.998 321 N HN 0.142 nan 8.380 nan 0.000 0.424 322 T N 0.394 114.996 114.554 0.079 0.000 2.809 322 T HA 0.054 4.395 4.350 -0.014 0.000 0.260 322 T C 1.659 176.303 174.700 -0.093 0.000 1.039 322 T CA 0.800 62.888 62.100 -0.020 0.000 1.141 322 T CB -0.241 68.603 68.868 -0.042 0.000 0.869 322 T HN 0.085 nan 8.240 nan 0.000 0.437 323 F N 1.125 121.067 119.950 -0.012 0.000 2.219 323 F HA 0.282 4.802 4.527 -0.013 0.000 0.294 323 F C 2.229 178.025 175.800 -0.007 0.000 1.086 323 F CA 0.605 58.600 58.000 -0.009 0.000 1.330 323 F CB -0.914 38.084 39.000 -0.002 0.000 1.047 323 F HN 0.391 nan 8.300 nan 0.000 0.495 324 G N 0.480 109.387 108.800 0.177 0.000 2.595 324 G HA2 -0.373 3.579 3.960 -0.014 0.000 0.297 324 G HA3 -0.373 3.579 3.960 -0.014 0.000 0.297 324 G C 1.278 176.232 174.900 0.089 0.000 1.181 324 G CA 0.507 45.663 45.100 0.092 0.000 0.963 324 G HN 0.282 nan 8.290 nan 0.000 0.541 325 E N 0.967 121.206 120.200 0.065 0.000 2.077 325 E HA 0.027 4.368 4.350 -0.014 0.000 0.193 325 E C 2.888 179.537 176.600 0.080 0.000 0.989 325 E CA 1.224 57.654 56.400 0.051 0.000 0.800 325 E CB -0.268 29.442 29.700 0.017 0.000 0.746 325 E HN 0.747 nan 8.360 nan 0.000 0.452 326 A N 1.201 124.091 122.820 0.116 0.000 2.216 326 A HA 0.070 4.382 4.320 -0.014 0.000 0.214 326 A C 2.238 179.924 177.584 0.170 0.000 1.160 326 A CA 1.061 53.196 52.037 0.164 0.000 0.725 326 A CB -0.333 18.797 19.000 0.217 0.000 0.784 326 A HN 0.259 nan 8.150 nan 0.000 0.472 327 A N 0.149 123.050 122.820 0.135 0.000 1.933 327 A HA -0.135 4.176 4.320 -0.014 0.000 0.218 327 A C 2.051 179.630 177.584 -0.008 0.000 1.175 327 A CA 2.004 54.052 52.037 0.019 0.000 0.628 327 A CB -0.284 18.736 19.000 0.033 0.000 0.814 327 A HN 0.412 nan 8.150 nan 0.000 0.444 328 K N -0.636 119.803 120.400 0.065 0.000 2.097 328 K HA -0.055 4.257 4.320 -0.014 0.000 0.205 328 K C 0.270 176.881 176.600 0.019 0.000 1.050 328 K CA 1.031 57.350 56.287 0.053 0.000 0.938 328 K CB -0.187 32.387 32.500 0.123 0.000 0.718 328 K HN 0.594 nan 8.250 nan 0.000 0.442 329 H N -0.095 118.971 119.070 -0.008 0.000 2.553 329 H HA 0.296 4.845 4.556 -0.013 0.000 0.222 329 H C -0.875 174.454 175.328 0.003 0.000 1.779 329 H CA -0.155 55.896 56.048 0.004 0.000 1.241 329 H CB -0.109 29.668 29.762 0.024 0.000 1.647 329 H HN -0.078 nan 8.280 nan 0.000 0.523 330 L N 1.022 122.249 121.223 0.007 0.000 2.588 330 L HA 0.356 4.687 4.340 -0.014 0.000 0.263 330 L C -1.528 175.297 176.870 -0.075 0.000 0.935 330 L CA -0.766 54.048 54.840 -0.044 0.000 0.891 330 L CB 1.684 43.630 42.059 -0.189 0.000 1.318 330 L HN 0.098 nan 8.230 nan 0.000 0.409 331 K N 4.441 124.843 120.400 0.003 0.000 2.262 331 K HA 0.488 4.800 4.320 -0.014 0.000 0.282 331 K C -0.747 175.884 176.600 0.053 0.000 1.066 331 K CA -0.435 55.883 56.287 0.051 0.000 0.901 331 K CB 2.244 34.829 32.500 0.141 0.000 1.089 331 K HN 0.402 nan 8.250 nan 0.000 0.476 332 V N 1.647 121.531 119.914 -0.050 0.000 2.513 332 V HA 0.372 4.484 4.120 -0.014 0.000 0.299 332 V C -0.073 176.014 176.094 -0.012 0.000 1.035 332 V CA -0.574 61.651 62.300 -0.124 0.000 0.889 332 V CB 1.855 33.529 31.823 -0.249 0.000 0.988 332 V HN 0.808 nan 8.190 nan 0.000 0.440 333 S N 2.889 118.627 115.700 0.063 0.000 2.541 333 S HA 0.582 5.044 4.470 -0.014 0.000 0.280 333 S C -0.781 173.904 174.600 0.140 0.000 1.112 333 S CA -0.432 57.856 58.200 0.146 0.000 0.925 333 S CB 1.919 65.308 63.200 0.313 0.000 1.067 333 S HN 0.762 nan 8.310 nan 0.000 0.479 334 S N 2.675 118.476 115.700 0.168 0.000 2.577 334 S HA 0.343 4.805 4.470 -0.014 0.000 0.294 334 S C 1.107 175.764 174.600 0.094 0.000 1.161 334 S CA -0.167 58.134 58.200 0.168 0.000 1.143 334 S CB 0.073 63.429 63.200 0.260 0.000 0.991 334 S HN 0.901 nan 8.310 nan 0.000 0.475 335 T N 2.116 116.725 114.554 0.092 0.000 3.113 335 T HA 0.063 4.404 4.350 -0.014 0.000 0.263 335 T C 1.371 176.121 174.700 0.083 0.000 1.143 335 T CA 0.492 62.613 62.100 0.035 0.000 1.090 335 T CB -0.225 68.641 68.868 -0.003 0.000 0.922 335 T HN 0.587 nan 8.240 nan 0.000 0.521 336 K N 1.779 122.225 120.400 0.077 0.000 2.283 336 K HA -0.053 4.258 4.320 -0.014 0.000 0.202 336 K C 2.643 179.265 176.600 0.038 0.000 1.048 336 K CA 1.268 57.589 56.287 0.057 0.000 0.948 336 K CB -0.243 32.244 32.500 -0.022 0.000 0.742 336 K HN 0.630 nan 8.250 nan 0.000 0.458 337 S N 0.510 116.218 115.700 0.013 0.000 2.440 337 S HA -0.152 4.310 4.470 -0.014 0.000 0.238 337 S C 1.815 176.375 174.600 -0.066 0.000 1.010 337 S CA 1.162 59.352 58.200 -0.017 0.000 0.972 337 S CB -0.171 63.005 63.200 -0.039 0.000 0.774 337 S HN 0.250 nan 8.310 nan 0.000 0.501 338 M N 0.898 120.476 119.600 -0.038 0.000 2.838 338 M HA 0.082 4.554 4.480 -0.014 0.000 0.251 338 M C 2.548 178.864 176.300 0.028 0.000 1.393 338 M CA 1.213 56.489 55.300 -0.040 0.000 1.196 338 M CB -0.235 32.329 32.600 -0.060 0.000 1.276 338 M HN 0.521 nan 8.290 nan 0.000 0.541 339 T N -1.508 113.090 114.554 0.074 0.000 2.978 339 T HA 0.402 4.744 4.350 -0.014 0.000 0.262 339 T C 1.125 175.875 174.700 0.084 0.000 1.063 339 T CA 0.642 62.800 62.100 0.095 0.000 1.140 339 T CB -0.290 68.669 68.868 0.151 0.000 0.886 339 T HN 0.570 nan 8.240 nan 0.000 0.470 340 G N 1.095 109.950 108.800 0.092 0.000 2.756 340 G HA2 -0.108 3.844 3.960 -0.014 0.000 0.678 340 G HA3 -0.108 3.844 3.960 -0.014 0.000 0.678 340 G C -0.794 174.198 174.900 0.152 0.000 1.349 340 G CA -0.331 44.840 45.100 0.120 0.000 0.847 340 G HN 0.896 nan 8.290 nan 0.000 0.548 341 H N 0.929 120.025 119.070 0.044 0.000 2.864 341 H HA 0.458 5.006 4.556 -0.014 0.000 0.281 341 H C 1.393 176.682 175.328 -0.066 0.000 1.093 341 H CA -1.051 54.949 56.048 -0.080 0.000 1.453 341 H CB 0.479 30.065 29.762 -0.293 0.000 1.462 341 H HN 0.338 nan 8.280 nan 0.000 0.480 342 L N 6.720 127.977 121.223 0.056 0.000 2.627 342 L HA 0.052 4.383 4.340 -0.014 0.000 0.233 342 L C 1.587 178.340 176.870 -0.194 0.000 1.144 342 L CA 0.417 55.221 54.840 -0.060 0.000 0.892 342 L CB -2.003 40.065 42.059 0.015 0.000 1.039 342 L HN 0.804 nan 8.230 nan 0.000 0.442 343 L N -0.959 119.926 121.223 -0.565 0.000 5.712 343 L HA -0.403 3.929 4.340 -0.014 0.000 0.053 343 L C 1.994 178.830 176.870 -0.057 0.000 2.787 343 L CA 1.313 55.874 54.840 -0.464 0.000 1.527 343 L CB -1.851 39.996 42.059 -0.353 0.000 2.908 343 L HN 0.258 nan 8.230 nan 0.000 0.994 344 G N -1.072 107.712 108.800 -0.027 0.000 2.440 344 G HA2 -0.070 3.881 3.960 -0.014 0.000 0.218 344 G HA3 -0.070 3.881 3.960 -0.014 0.000 0.218 344 G C 1.356 176.280 174.900 0.040 0.000 1.154 344 G CA 1.701 46.816 45.100 0.025 0.000 0.767 344 G HN 0.911 nan 8.290 nan 0.000 0.552 345 A N -0.483 122.354 122.820 0.029 0.000 2.119 345 A HA 0.111 4.422 4.320 -0.014 0.000 0.217 345 A C 2.340 179.936 177.584 0.021 0.000 1.153 345 A CA 2.084 54.137 52.037 0.027 0.000 0.692 345 A CB -0.683 18.333 19.000 0.027 0.000 0.799 345 A HN 0.334 nan 8.150 nan 0.000 0.458 346 T N -0.564 114.024 114.554 0.057 0.000 2.788 346 T HA -0.047 4.294 4.350 -0.014 0.000 0.268 346 T C 1.875 176.622 174.700 0.079 0.000 1.044 346 T CA 1.925 64.081 62.100 0.093 0.000 1.139 346 T CB -0.421 68.573 68.868 0.210 0.000 0.867 346 T HN 0.511 nan 8.240 nan 0.000 0.454 347 G N -0.111 108.742 108.800 0.088 0.000 2.422 347 G HA2 0.004 3.956 3.960 -0.014 0.000 0.218 347 G HA3 0.004 3.956 3.960 -0.014 0.000 0.218 347 G C 1.628 176.552 174.900 0.039 0.000 1.140 347 G CA 0.963 46.112 45.100 0.082 0.000 0.775 347 G HN 0.581 nan 8.290 nan 0.000 0.545 348 G N 1.071 109.874 108.800 0.005 0.000 2.414 348 G HA2 -0.126 3.825 3.960 -0.014 0.000 0.215 348 G HA3 -0.126 3.825 3.960 -0.014 0.000 0.215 348 G C 1.721 176.539 174.900 -0.136 0.000 1.188 348 G CA 0.645 45.720 45.100 -0.041 0.000 0.783 348 G HN 0.381 nan 8.290 nan 0.000 0.537 349 I N 0.631 121.091 120.570 -0.182 0.000 2.286 349 I HA -0.137 4.024 4.170 -0.014 0.000 0.248 349 I C 2.656 178.457 176.117 -0.527 0.000 1.115 349 I CA 1.247 62.308 61.300 -0.398 0.000 1.392 349 I CB -0.288 37.500 38.000 -0.354 0.000 1.065 349 I HN 0.309 nan 8.210 nan 0.000 0.418 350 E N 0.735 120.824 120.200 -0.185 0.000 2.208 350 E HA -0.103 4.239 4.350 -0.014 0.000 0.193 350 E C 2.301 178.866 176.600 -0.059 0.000 0.988 350 E CA 0.933 57.336 56.400 0.005 0.000 0.828 350 E CB -0.031 29.751 29.700 0.137 0.000 0.763 350 E HN 0.463 nan 8.360 nan 0.000 0.478 351 A N 1.030 123.788 122.820 -0.105 0.000 1.930 351 A HA -0.156 4.155 4.320 -0.014 0.000 0.217 351 A C 2.110 179.416 177.584 -0.465 0.000 1.175 351 A CA 0.913 52.825 52.037 -0.208 0.000 0.627 351 A CB -0.449 18.591 19.000 0.067 0.000 0.815 351 A HN 0.132 nan 8.150 nan 0.000 0.443 352 I N -1.500 118.832 120.570 -0.397 0.000 2.142 352 I HA -0.269 3.892 4.170 -0.014 0.000 0.240 352 I C 2.358 178.186 176.117 -0.483 0.000 1.078 352 I CA 1.569 62.575 61.300 -0.489 0.000 1.343 352 I CB -0.479 37.215 38.000 -0.510 0.000 1.046 352 I HN 0.385 nan 8.210 nan 0.000 0.405 353 F N 0.649 120.389 119.950 -0.350 0.000 2.120 353 F HA -0.291 4.230 4.527 -0.010 0.000 0.300 353 F C 2.816 178.398 175.800 -0.362 0.000 1.095 353 F CA 1.211 59.004 58.000 -0.346 0.000 1.249 353 F CB -0.373 38.627 39.000 0.002 0.000 0.995 353 F HN 0.055 nan 8.300 nan 0.000 0.480 354 S N 0.196 115.830 115.700 -0.110 0.000 2.348 354 S HA -0.190 4.271 4.470 -0.014 0.000 0.221 354 S C 2.256 176.636 174.600 -0.367 0.000 1.033 354 S CA 1.045 59.143 58.200 -0.170 0.000 1.010 354 S CB -0.663 62.301 63.200 -0.394 0.000 0.891 354 S HN 0.392 nan 8.310 nan 0.000 0.442 355 A N 1.245 123.689 122.820 -0.627 0.000 1.933 355 A HA 0.034 4.345 4.320 -0.014 0.000 0.218 355 A C 2.067 179.454 177.584 -0.328 0.000 1.175 355 A CA 1.077 52.844 52.037 -0.450 0.000 0.628 355 A CB -0.673 18.054 19.000 -0.455 0.000 0.814 355 A HN 0.458 nan 8.150 nan 0.000 0.444 356 L N -0.633 120.287 121.223 -0.505 0.000 2.291 356 L HA -0.077 4.255 4.340 -0.014 0.000 0.214 356 L C 2.606 179.233 176.870 -0.406 0.000 1.120 356 L CA 0.945 55.417 54.840 -0.613 0.000 0.799 356 L CB -0.232 41.034 42.059 -1.322 0.000 0.925 356 L HN 0.303 nan 8.230 nan 0.000 0.446 357 S N 0.050 115.566 115.700 -0.308 0.000 2.387 357 S HA -0.035 4.426 4.470 -0.014 0.000 0.226 357 S C 1.941 176.515 174.600 -0.043 0.000 1.026 357 S CA 0.932 59.076 58.200 -0.093 0.000 0.972 357 S CB -0.050 63.042 63.200 -0.180 0.000 0.814 357 S HN 0.297 nan 8.310 nan 0.000 0.477 358 I N 1.293 121.836 120.570 -0.044 0.000 2.315 358 I HA -0.150 4.012 4.170 -0.014 0.000 0.248 358 I C 2.522 178.648 176.117 0.016 0.000 1.117 358 I CA 1.071 62.373 61.300 0.004 0.000 1.404 358 I CB -0.205 37.807 38.000 0.019 0.000 1.071 358 I HN 0.225 nan 8.210 nan 0.000 0.419 359 K N 0.883 121.290 120.400 0.012 0.000 2.007 359 K HA -0.173 4.139 4.320 -0.014 0.000 0.206 359 K C 1.149 177.787 176.600 0.064 0.000 1.047 359 K CA 1.703 58.019 56.287 0.049 0.000 0.937 359 K CB 0.058 32.608 32.500 0.083 0.000 0.718 359 K HN 0.150 nan 8.250 nan 0.000 0.438 360 D N 0.393 120.848 120.400 0.091 0.000 2.340 360 D HA 0.053 4.684 4.640 -0.014 0.000 0.220 360 D C -0.302 176.058 176.300 0.100 0.000 1.039 360 D CA 0.300 54.383 54.000 0.139 0.000 0.866 360 D CB 0.427 41.401 40.800 0.290 0.000 0.913 360 D HN 0.074 nan 8.370 nan 0.000 0.523 361 S N 0.007 115.746 115.700 0.065 0.000 3.631 361 S HA -0.220 4.241 4.470 -0.014 0.000 0.366 361 S C 0.186 174.798 174.600 0.019 0.000 0.993 361 S CA 0.799 59.018 58.200 0.031 0.000 1.167 361 S CB -1.087 62.127 63.200 0.023 0.000 0.909 361 S HN 0.367 nan 8.310 nan 0.000 0.478 362 K N -0.191 120.232 120.400 0.039 0.000 2.482 362 K HA 0.723 5.035 4.320 -0.014 0.000 0.257 362 K C -0.502 176.060 176.600 -0.062 0.000 0.969 362 K CA -0.880 55.406 56.287 -0.001 0.000 0.842 362 K CB 2.265 34.781 32.500 0.027 0.000 1.359 362 K HN 0.138 nan 8.250 nan 0.000 0.441 363 V N -0.889 118.926 119.914 -0.165 0.000 2.531 363 V HA 0.776 4.888 4.120 -0.014 0.000 0.301 363 V C -0.255 175.711 176.094 -0.214 0.000 1.034 363 V CA -1.114 61.006 62.300 -0.301 0.000 0.865 363 V CB 1.287 32.848 31.823 -0.436 0.000 0.995 363 V HN 0.866 nan 8.190 nan 0.000 0.424 364 A N 6.808 129.517 122.820 -0.185 0.000 2.445 364 A HA 0.731 5.042 4.320 -0.014 0.000 0.242 364 A C -1.928 175.564 177.584 -0.154 0.000 1.075 364 A CA -0.974 50.912 52.037 -0.252 0.000 0.777 364 A CB -0.147 18.652 19.000 -0.335 0.000 1.013 364 A HN 0.845 nan 8.150 nan 0.000 0.493 365 P HA 0.283 nan 4.420 nan 0.000 0.278 365 P C -0.619 176.638 177.300 -0.072 0.000 1.266 365 P CA -0.228 62.810 63.100 -0.102 0.000 0.807 365 P CB 0.685 32.315 31.700 -0.116 0.000 1.094 366 T N 1.457 115.991 114.554 -0.033 0.000 2.910 366 T HA 0.420 4.761 4.350 -0.014 0.000 0.323 366 T C 0.676 175.357 174.700 -0.031 0.000 1.091 366 T CA -0.442 61.658 62.100 0.001 0.000 0.960 366 T CB -0.874 68.037 68.868 0.072 0.000 1.024 366 T HN 0.308 nan 8.240 nan 0.000 0.509 367 I N 0.106 120.612 120.570 -0.108 0.000 3.004 367 I HA 0.292 4.454 4.170 -0.014 0.000 0.287 367 I C 0.465 176.503 176.117 -0.131 0.000 1.144 367 I CA -0.301 60.887 61.300 -0.186 0.000 1.353 367 I CB 0.203 37.989 38.000 -0.356 0.000 1.417 367 I HN 0.600 nan 8.210 nan 0.000 0.602 368 H N 1.318 120.393 119.070 0.009 0.000 2.992 368 H HA -0.153 4.395 4.556 -0.013 0.000 0.266 368 H C 0.632 175.974 175.328 0.024 0.000 1.200 368 H CA 0.529 56.586 56.048 0.014 0.000 1.135 368 H CB -1.880 27.891 29.762 0.016 0.000 1.282 368 H HN 0.830 nan 8.280 nan 0.000 0.351 369 A N 0.687 123.577 122.820 0.118 0.000 2.810 369 A HA 0.378 4.690 4.320 -0.014 0.000 0.247 369 A C 1.760 179.382 177.584 0.063 0.000 1.576 369 A CA 0.496 52.584 52.037 0.085 0.000 1.294 369 A CB -0.421 18.610 19.000 0.051 0.000 0.976 369 A HN 0.194 nan 8.150 nan 0.000 0.631 370 V N 0.219 120.175 119.914 0.069 0.000 2.256 370 V HA -0.075 4.037 4.120 -0.014 0.000 0.240 370 V C 1.738 177.852 176.094 0.032 0.000 1.036 370 V CA 2.231 64.557 62.300 0.043 0.000 1.008 370 V CB -0.405 31.439 31.823 0.035 0.000 0.648 370 V HN 0.777 nan 8.190 nan 0.000 0.453 371 T N 0.002 114.577 114.554 0.035 0.000 3.016 371 T HA 0.394 4.736 4.350 -0.014 0.000 0.335 371 T C -2.327 172.396 174.700 0.038 0.000 1.176 371 T CA -1.830 60.287 62.100 0.029 0.000 0.987 371 T CB 0.867 69.748 68.868 0.021 0.000 1.073 371 T HN 0.215 nan 8.240 nan 0.000 0.547 372 P HA 0.206 nan 4.420 nan 0.000 0.272 372 P C -0.669 176.655 177.300 0.041 0.000 1.248 372 P CA -0.082 63.042 63.100 0.039 0.000 0.799 372 P CB 0.673 32.385 31.700 0.020 0.000 0.997 373 D N -0.562 119.866 120.400 0.046 0.000 2.696 373 D HA 0.244 4.875 4.640 -0.014 0.000 0.251 373 D C -1.953 174.367 176.300 0.032 0.000 1.188 373 D CA -2.073 51.954 54.000 0.046 0.000 0.876 373 D CB 1.722 42.564 40.800 0.071 0.000 1.334 373 D HN -0.028 nan 8.370 nan 0.000 0.540 374 P HA -0.061 nan 4.420 nan 0.000 0.222 374 P C 0.998 178.309 177.300 0.018 0.000 1.147 374 P CA 0.765 63.875 63.100 0.016 0.000 0.790 374 P CB 0.638 32.346 31.700 0.014 0.000 0.780 375 E N -0.848 119.369 120.200 0.028 0.000 2.046 375 E HA -0.067 4.274 4.350 -0.014 0.000 0.190 375 E C 0.392 177.015 176.600 0.039 0.000 0.982 375 E CA 0.850 57.270 56.400 0.033 0.000 0.800 375 E CB -0.603 29.120 29.700 0.039 0.000 0.756 375 E HN 0.207 nan 8.360 nan 0.000 0.449 376 C N 4.041 123.376 119.300 0.058 0.000 2.262 376 C HA 0.117 4.569 4.460 -0.014 0.000 0.413 376 C C 0.476 175.459 174.990 -0.012 0.000 1.019 376 C CA -1.011 58.044 59.018 0.062 0.000 1.320 376 C CB -1.594 26.257 27.740 0.184 0.000 1.657 376 C HN 0.239 nan 8.230 nan 0.000 0.510 377 D N 1.823 122.205 120.400 -0.031 0.000 3.179 377 D HA 0.227 4.859 4.640 -0.014 0.000 0.267 377 D C 0.009 176.258 176.300 -0.086 0.000 1.348 377 D CA 0.009 53.980 54.000 -0.049 0.000 0.897 377 D CB 0.224 41.009 40.800 -0.025 0.000 1.062 377 D HN 0.448 nan 8.370 nan 0.000 0.494 378 L N -0.597 120.537 121.223 -0.149 0.000 2.313 378 L HA 0.304 4.636 4.340 -0.014 0.000 0.268 378 L C 0.490 177.241 176.870 -0.198 0.000 1.010 378 L CA -1.129 53.598 54.840 -0.188 0.000 0.814 378 L CB 1.558 43.459 42.059 -0.265 0.000 1.304 378 L HN -0.108 nan 8.230 nan 0.000 0.441 379 D N 1.461 121.755 120.400 -0.176 0.000 2.398 379 D HA 0.110 4.741 4.640 -0.014 0.000 0.250 379 D C 0.752 176.949 176.300 -0.170 0.000 1.287 379 D CA 0.024 53.935 54.000 -0.148 0.000 0.992 379 D CB 0.528 41.256 40.800 -0.121 0.000 1.071 379 D HN 0.286 nan 8.370 nan 0.000 0.514 380 I N 1.518 121.977 120.570 -0.185 0.000 3.444 380 I HA -0.094 4.067 4.170 -0.014 0.000 0.287 380 I C 1.055 177.118 176.117 -0.090 0.000 1.302 380 I CA -0.068 61.112 61.300 -0.201 0.000 1.368 380 I CB -0.402 37.476 38.000 -0.204 0.000 1.048 380 I HN 0.065 nan 8.210 nan 0.000 0.487 381 V N 0.870 120.744 119.914 -0.067 0.000 5.915 381 V HA -0.193 3.919 4.120 -0.014 0.000 0.250 381 V C -2.232 173.836 176.094 -0.045 0.000 0.647 381 V CA -0.311 61.962 62.300 -0.045 0.000 0.573 381 V CB -2.002 29.810 31.823 -0.019 0.000 0.266 381 V HN 0.309 nan 8.190 nan 0.000 0.580 382 P HA 0.220 nan 4.420 nan 0.000 0.268 382 P C 1.131 178.410 177.300 -0.036 0.000 1.204 382 P CA 0.413 63.495 63.100 -0.030 0.000 0.768 382 P CB 0.420 32.105 31.700 -0.025 0.000 0.842 383 N N -0.282 118.398 118.700 -0.033 0.000 2.790 383 N HA -0.274 4.458 4.740 -0.014 0.000 0.230 383 N C 0.095 175.565 175.510 -0.067 0.000 0.784 383 N CA 1.782 54.806 53.050 -0.044 0.000 1.409 383 N CB -0.704 37.772 38.487 -0.019 0.000 0.950 383 N HN 0.617 nan 8.380 nan 0.000 0.613 384 E N 0.108 120.267 120.200 -0.068 0.000 2.248 384 E HA 0.594 4.936 4.350 -0.014 0.000 0.267 384 E C -0.746 175.794 176.600 -0.100 0.000 0.877 384 E CA -0.409 55.941 56.400 -0.084 0.000 0.759 384 E CB 1.984 31.643 29.700 -0.069 0.000 1.182 384 E HN 0.302 nan 8.360 nan 0.000 0.418 385 A N 3.402 126.143 122.820 -0.131 0.000 2.520 385 A HA 0.087 4.398 4.320 -0.014 0.000 0.245 385 A C -0.107 177.403 177.584 -0.123 0.000 1.072 385 A CA 0.338 52.281 52.037 -0.156 0.000 0.761 385 A CB 0.273 19.140 19.000 -0.221 0.000 1.004 385 A HN 0.565 nan 8.150 nan 0.000 0.499 386 Q N 1.202 120.934 119.800 -0.114 0.000 2.257 386 Q HA 0.307 4.639 4.340 -0.014 0.000 0.262 386 Q C -1.000 174.947 176.000 -0.088 0.000 0.997 386 Q CA -0.959 54.791 55.803 -0.089 0.000 0.873 386 Q CB 1.631 30.325 28.738 -0.073 0.000 1.312 386 Q HN 0.731 nan 8.270 nan 0.000 0.450 387 D N 1.188 121.549 120.400 -0.065 0.000 2.339 387 D HA 0.449 5.080 4.640 -0.014 0.000 0.245 387 D C -0.874 175.400 176.300 -0.043 0.000 1.115 387 D CA 0.029 53.999 54.000 -0.050 0.000 0.917 387 D CB 1.250 42.029 40.800 -0.035 0.000 1.192 387 D HN 0.152 nan 8.370 nan 0.000 0.428 388 L N 1.532 122.735 121.223 -0.033 0.000 2.787 388 L HA 0.148 4.480 4.340 -0.014 0.000 0.260 388 L C -1.593 175.275 176.870 -0.004 0.000 0.921 388 L CA -0.591 54.237 54.840 -0.021 0.000 0.984 388 L CB 2.130 44.167 42.059 -0.037 0.000 1.519 388 L HN 0.147 nan 8.230 nan 0.000 0.452 389 D N 4.664 125.072 120.400 0.013 0.000 2.336 389 D HA 0.505 5.136 4.640 -0.014 0.000 0.249 389 D C -0.704 175.621 176.300 0.041 0.000 1.213 389 D CA 0.268 54.281 54.000 0.023 0.000 0.870 389 D CB 0.497 41.311 40.800 0.023 0.000 1.076 389 D HN 0.470 nan 8.370 nan 0.000 0.483 390 I N 3.241 123.835 120.570 0.041 0.000 2.441 390 I HA 0.244 4.405 4.170 -0.014 0.000 0.295 390 I C 0.964 177.108 176.117 0.044 0.000 0.994 390 I CA -0.488 60.855 61.300 0.072 0.000 1.144 390 I CB 2.166 40.218 38.000 0.087 0.000 1.314 390 I HN 0.387 nan 8.210 nan 0.000 0.445 391 T N 2.813 117.397 114.554 0.051 0.000 3.056 391 T HA 0.192 4.533 4.350 -0.014 0.000 0.241 391 T C -0.321 174.241 174.700 -0.231 0.000 1.006 391 T CA 0.671 62.715 62.100 -0.094 0.000 1.115 391 T CB 0.097 68.922 68.868 -0.071 0.000 0.939 391 T HN 0.303 nan 8.240 nan 0.000 0.462 392 Y N 0.964 121.340 120.300 0.126 0.000 2.361 392 Y HA 0.693 5.234 4.550 -0.015 0.000 0.337 392 Y C -0.185 175.832 175.900 0.194 0.000 0.965 392 Y CA -1.359 56.830 58.100 0.148 0.000 1.091 392 Y CB 1.527 40.059 38.460 0.120 0.000 1.182 392 Y HN 0.155 nan 8.280 nan 0.000 0.450 393 A N 4.568 127.620 122.820 0.387 0.000 2.355 393 A HA 0.865 5.176 4.320 -0.014 0.000 0.324 393 A C -0.873 176.936 177.584 0.376 0.000 1.117 393 A CA -0.817 51.443 52.037 0.371 0.000 0.785 393 A CB 1.310 20.531 19.000 0.369 0.000 1.254 393 A HN 0.793 nan 8.150 nan 0.000 0.453 394 M N 1.146 120.887 119.600 0.234 0.000 2.528 394 M HA 0.504 4.975 4.480 -0.014 0.000 0.321 394 M C -0.403 175.992 176.300 0.158 0.000 1.153 394 M CA -0.385 55.038 55.300 0.206 0.000 0.951 394 M CB 2.223 34.923 32.600 0.165 0.000 1.705 394 M HN 0.694 nan 8.290 nan 0.000 0.451 395 S N 2.142 117.977 115.700 0.226 0.000 2.594 395 S HA 0.549 5.010 4.470 -0.014 0.000 0.296 395 S C -1.234 173.449 174.600 0.138 0.000 1.124 395 S CA -0.778 57.532 58.200 0.184 0.000 1.011 395 S CB 0.875 64.257 63.200 0.302 0.000 1.016 395 S HN 0.703 nan 8.310 nan 0.000 0.485 396 N N 1.843 120.605 118.700 0.103 0.000 2.443 396 N HA 0.582 5.314 4.740 -0.014 0.000 0.295 396 N C -1.370 174.173 175.510 0.054 0.000 1.076 396 N CA -0.357 52.738 53.050 0.076 0.000 0.919 396 N CB 1.844 40.377 38.487 0.077 0.000 1.176 396 N HN 0.417 nan 8.380 nan 0.000 0.487 397 S N 1.474 117.141 115.700 -0.056 0.000 2.775 397 S HA 0.449 4.910 4.470 -0.014 0.000 0.277 397 S C -0.843 173.505 174.600 -0.420 0.000 1.156 397 S CA -0.575 57.474 58.200 -0.251 0.000 1.081 397 S CB 0.238 63.407 63.200 -0.051 0.000 1.054 397 S HN 0.318 nan 8.310 nan 0.000 0.482 398 L N 3.023 123.677 121.223 -0.948 0.000 2.408 398 L HA 0.610 4.941 4.340 -0.014 0.000 0.257 398 L C 0.741 177.292 176.870 -0.532 0.000 1.053 398 L CA -0.644 53.880 54.840 -0.528 0.000 0.922 398 L CB 0.872 42.756 42.059 -0.291 0.000 1.261 398 L HN 0.679 nan 8.230 nan 0.000 0.458 399 G N 0.334 108.967 108.800 -0.277 0.000 2.531 399 G HA2 0.591 4.542 3.960 -0.014 0.000 0.313 399 G HA3 0.591 4.542 3.960 -0.014 0.000 0.313 399 G C -0.367 174.476 174.900 -0.096 0.000 1.238 399 G CA -0.578 44.431 45.100 -0.152 0.000 0.994 399 G HN 0.142 nan 8.290 nan 0.000 0.493 400 F N -0.275 119.775 119.950 0.166 0.000 2.586 400 F HA 0.335 4.854 4.527 -0.013 0.000 0.344 400 F C 1.770 177.601 175.800 0.053 0.000 1.188 400 F CA 1.505 59.588 58.000 0.138 0.000 1.359 400 F CB 0.400 39.515 39.000 0.192 0.000 1.129 400 F HN 0.836 nan 8.300 nan 0.000 0.609 401 G N 0.092 108.982 108.800 0.150 0.000 2.179 401 G HA2 0.015 3.966 3.960 -0.014 0.000 0.260 401 G HA3 0.015 3.966 3.960 -0.014 0.000 0.260 401 G C 1.035 175.649 174.900 -0.476 0.000 0.977 401 G CA 0.383 45.385 45.100 -0.162 0.000 0.641 401 G HN 1.982 nan 8.290 nan 0.000 0.533 402 G N -0.899 107.751 108.800 -0.251 0.000 2.148 402 G HA2 -0.259 3.693 3.960 -0.014 0.000 0.254 402 G HA3 -0.259 3.693 3.960 -0.014 0.000 0.254 402 G C 0.142 174.922 174.900 -0.199 0.000 0.981 402 G CA 0.711 45.706 45.100 -0.176 0.000 0.670 402 G HN 1.435 nan 8.290 nan 0.000 0.528 403 H N 1.004 120.094 119.070 0.034 0.000 2.742 403 H HA 0.323 4.870 4.556 -0.014 0.000 0.302 403 H C 0.142 175.455 175.328 -0.025 0.000 1.069 403 H CA -0.112 55.946 56.048 0.017 0.000 1.446 403 H CB 0.474 30.259 29.762 0.038 0.000 1.462 403 H HN 0.253 nan 8.280 nan 0.000 0.499 404 N N 1.645 120.392 118.700 0.079 0.000 2.342 404 N HA 0.510 5.241 4.740 -0.014 0.000 0.293 404 N C -0.724 174.803 175.510 0.029 0.000 1.026 404 N CA -0.505 52.551 53.050 0.011 0.000 0.857 404 N CB 2.619 41.097 38.487 -0.016 0.000 1.256 404 N HN 0.648 nan 8.380 nan 0.000 0.484 405 A N 1.575 124.413 122.820 0.029 0.000 2.398 405 A HA 0.694 5.005 4.320 -0.014 0.000 0.301 405 A C -0.983 176.656 177.584 0.092 0.000 1.041 405 A CA -0.552 51.543 52.037 0.097 0.000 0.711 405 A CB 1.161 20.262 19.000 0.168 0.000 1.240 405 A HN 0.332 nan 8.150 nan 0.000 0.420 406 V N 2.888 122.873 119.914 0.118 0.000 2.760 406 V HA 0.556 4.667 4.120 -0.014 0.000 0.309 406 V C -0.570 175.606 176.094 0.138 0.000 1.077 406 V CA -0.394 61.967 62.300 0.102 0.000 0.910 406 V CB 1.750 33.604 31.823 0.052 0.000 1.008 406 V HN 0.823 nan 8.190 nan 0.000 0.424 407 L N 3.825 125.087 121.223 0.066 0.000 2.346 407 L HA 0.757 5.088 4.340 -0.014 0.000 0.274 407 L C -0.896 175.846 176.870 -0.214 0.000 1.007 407 L CA -0.914 53.839 54.840 -0.145 0.000 0.818 407 L CB 2.330 44.178 42.059 -0.352 0.000 1.284 407 L HN 0.374 nan 8.230 nan 0.000 0.424 408 V N 2.463 122.167 119.914 -0.349 0.000 2.448 408 V HA 0.474 4.586 4.120 -0.014 0.000 0.295 408 V C -0.593 175.273 176.094 -0.380 0.000 1.025 408 V CA -0.466 61.731 62.300 -0.171 0.000 0.859 408 V CB 1.468 33.283 31.823 -0.013 0.000 0.988 408 V HN 0.368 nan 8.190 nan 0.000 0.431 409 F N 2.972 122.955 119.950 0.056 0.000 2.483 409 F HA 0.726 5.245 4.527 -0.013 0.000 0.329 409 F C 0.195 176.032 175.800 0.062 0.000 1.064 409 F CA -0.811 57.199 58.000 0.017 0.000 0.986 409 F CB 1.594 40.594 39.000 0.000 0.000 1.218 409 F HN 0.284 nan 8.300 nan 0.000 0.484 410 K N 1.446 121.948 120.400 0.169 0.000 2.464 410 K HA 0.312 4.624 4.320 -0.014 0.000 0.253 410 K C -1.069 175.528 176.600 -0.005 0.000 0.933 410 K CA -0.952 55.312 56.287 -0.039 0.000 0.801 410 K CB 2.129 34.571 32.500 -0.097 0.000 1.271 410 K HN 0.678 nan 8.250 nan 0.000 0.430 411 K N 3.195 123.540 120.400 -0.092 0.000 2.448 411 K HA 0.015 4.327 4.320 -0.014 0.000 0.278 411 K C -0.842 175.784 176.600 0.043 0.000 1.009 411 K CA -0.183 56.097 56.287 -0.010 0.000 0.995 411 K CB 0.319 32.785 32.500 -0.058 0.000 0.917 411 K HN 0.406 nan 8.250 nan 0.000 0.481 412 F N 3.917 123.847 119.950 -0.033 0.000 2.396 412 F HA 0.136 4.653 4.527 -0.015 0.000 0.343 412 F C 0.790 176.575 175.800 -0.026 0.000 1.104 412 F CA 0.083 58.069 58.000 -0.023 0.000 1.161 412 F CB 0.862 39.857 39.000 -0.008 0.000 1.146 412 F HN 0.816 nan 8.300 nan 0.000 0.522 413 E N 3.957 123.632 120.200 -0.876 0.000 2.626 413 E HA 0.530 4.872 4.350 -0.014 0.000 0.194 413 E C -0.162 175.973 176.600 -0.776 0.000 0.950 413 E CA 0.227 56.256 56.400 -0.619 0.000 1.583 413 E CB 0.399 29.924 29.700 -0.291 0.000 1.881 413 E HN 0.857 nan 8.360 nan 0.000 0.979 414 A N 0.000 122.188 122.820 -1.054 0.000 2.254 414 A HA 0.000 4.312 4.320 -0.014 0.000 0.244 414 A CA 0.000 51.686 52.037 -0.585 0.000 0.836 414 A CB 0.000 18.827 19.000 -0.288 0.000 0.831 414 A HN 0.000 nan 8.150 nan 0.000 0.486